[(3R,4R)-4-azido-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate;[(3S,4S)-4-azido-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate;N-[2-[(2S)-2-[5-[(3S,4S)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3R,4R)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;4-methylbenzenesulfonyl chloride

C117H131Cl5N36O22S7 — CID 158508933

About [(3R,4R)-4-azido-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate;[(3S,4S)-4-azido-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate;N-[2-[(2S)-2-[5-[(3S,4S)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3R,4R)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;4-methylbenzenesulfonyl chloride

[(3R,4R)-4-azido-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate;[(3S,4S)-4-azido-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate;N-[2-[(2S)-2-[5-[(3S,4S)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3R,4R)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;4-methylbenzenesulfonyl chloride (PubChem CID 158508933) has the molecular formula C117H131Cl5N36O22S7 and a molecular weight of 2795.30 g/mol. Its IUPAC name is [(3R,4R)-4-azido-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate;[(3S,4S)-4-azido-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate;N-[2-[(2S)-2-[5-[(3S,4S)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3R,4R)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;4-methylbenzenesulfonyl chloride.

Molecular Properties

• Compound Name: [(3R,4R)-4-azido-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate;[(3S,4S)-4-azido-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate;N-[2-[(2S)-2-[5-[(3S,4S)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3R,4R)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;4-methylbenzenesulfonyl chloride
• PubChem CID: 158508933
• Molecular Formula: C117H131Cl5N36O22S7
• Molecular Weight: 2795.30 g/mol
• Exact Mass: 2790.67
• IUPAC Name: [(3R,4R)-4-azido-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate;[(3S,4S)-4-azido-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate;N-[2-[(2S)-2-[5-[(3S,4S)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3R,4R)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;4-methylbenzenesulfonyl chloride
• SMILES: Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)O[C@@H]2CN(c3nc4cc([C@@H]5CCCCN5C(=O)c5cc(Cl)ccc5NS(C)(=O)=O)nn4cc3C)C[C@H]2N=[N+]=[N-])cc1.Cc1ccc(S(=O)(=O)O[C@H]2CN(c3nc4cc([C@@H]5CCCCN5C(=O)c5cc(Cl)ccc5NS(C)(=O)=O)nn4cc3C)C[C@@H]2N=[N+]=[N-])cc1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1C[C@@H](O)[C@H](N=[N+]=[N-])C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1C[C@H](N=[N+]=[N-])[C@@H](O)C1
• InChI: InChI=1S/2C31H34ClN9O6S2.2C24H28ClN9O4S.C7H7ClO2S/c2*1-19-7-10-22(11-8-19)49(45,46)47-28-18-39(17-26(28)35-38-33)30-20(2)16-41-29(34-30)15-25(36-41)27-6-4-5-13-40(27)31(42)23-14-21(32)9-12-24(23)37-48(3,43)44;2*1-14-11-34-22(27-23(14)32-12-19(28-31-26)21(35)13-32)10-18(29-34)20-5-3-4-8-33(20)24(36)16-9-15(25)6-7-17(16)30-39(2,37)38;1-6-2-4-7(5-3-6)11(8,9)10/h2*7-12,14-16,26-28,37H,4-6,13,17-18H2,1-3H3;2*6-7,9-11,19-21,30,35H,3-5,8,12-13H2,1-2H3;2-5H,1H3/t26-,27+,28-;26-,27-,28-;19-,20+,21-;19-,20-,21-;/m1010./s1
• InChIKey: HKURGPZRHSMNGB-OPLFALCCSA-N
• XLogP: 18.53
• TPSA: 756.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 42
• Rotatable Bonds: 31
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2795.30
LogP ≤ 5	18.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-azido-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate;[(3S,4S)-4-azido-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate;N-[2-[(2S)-2-[5-[(3S,4S)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3R,4R)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;4-methylbenzenesulfonyl chloride?

The IUPAC name of [(3R,4R)-4-azido-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate;[(3S,4S)-4-azido-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate;N-[2-[(2S)-2-[5-[(3S,4S)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3R,4R)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;4-methylbenzenesulfonyl chloride (CID 158508933) is [(3R,4R)-4-azido-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate;[(3S,4S)-4-azido-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate;N-[2-[(2S)-2-[5-[(3S,4S)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3R,4R)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;4-methylbenzenesulfonyl chloride.

What is the SMILES notation for [(3R,4R)-4-azido-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate;[(3S,4S)-4-azido-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate;N-[2-[(2S)-2-[5-[(3S,4S)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3R,4R)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;4-methylbenzenesulfonyl chloride?

The canonical SMILES for [(3R,4R)-4-azido-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate;[(3S,4S)-4-azido-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate;N-[2-[(2S)-2-[5-[(3S,4S)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3R,4R)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;4-methylbenzenesulfonyl chloride is Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)O[C@@H]2CN(c3nc4cc([C@@H]5CCCCN5C(=O)c5cc(Cl)ccc5NS(C)(=O)=O)nn4cc3C)C[C@H]2N=[N+]=[N-])cc1.Cc1ccc(S(=O)(=O)O[C@H]2CN(c3nc4cc([C@@H]5CCCCN5C(=O)c5cc(Cl)ccc5NS(C)(=O)=O)nn4cc3C)C[C@@H]2N=[N+]=[N-])cc1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1C[C@@H](O)[C@H](N=[N+]=[N-])C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1C[C@H](N=[N+]=[N-])[C@@H](O)C1.

What is the InChIKey of [(3R,4R)-4-azido-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate;[(3S,4S)-4-azido-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate;N-[2-[(2S)-2-[5-[(3S,4S)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3R,4R)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;4-methylbenzenesulfonyl chloride?

The InChIKey is HKURGPZRHSMNGB-OPLFALCCSA-N. The full InChI is InChI=1S/2C31H34ClN9O6S2.2C24H28ClN9O4S.C7H7ClO2S/c2*1-19-7-10-22(11-8-19)49(45,46)47-28-18-39(17-26(28)35-38-33)30-20(2)16-41-29(34-30)15-25(36-41)27-6-4-5-13-40(27)31(42)23-14-21(32)9-12-24(23)37-48(3,43)44;2*1-14-11-34-22(27-23(14)32-12-19(28-31-26)21(35)13-32)10-18(29-34)20-5-3-4-8-33(20)24(36)16-9-15(25)6-7-17(16)30-39(2,37)38;1-6-2-4-7(5-3-6)11(8,9)10/h2*7-12,14-16,26-28,37H,4-6,13,17-18H2,1-3H3;2*6-7,9-11,19-21,30,35H,3-5,8,12-13H2,1-2H3;2-5H,1H3/t26-,27+,28-;26-,27-,28-;19-,20+,21-;19-,20-,21-;/m1010./s1.

What are the key properties of [(3R,4R)-4-azido-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate;[(3S,4S)-4-azido-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate;N-[2-[(2S)-2-[5-[(3S,4S)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3R,4R)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;4-methylbenzenesulfonyl chloride?

[(3R,4R)-4-azido-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate;[(3S,4S)-4-azido-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate;N-[2-[(2S)-2-[5-[(3S,4S)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3R,4R)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;4-methylbenzenesulfonyl chloride has a molecular weight of 2795.30 g/mol, XLogP of 18.53, 31 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-4-azido-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate;[(3S,4S)-4-azido-1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl] 4-methylbenzenesulfonate;N-[2-[(2S)-2-[5-[(3S,4S)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3R,4R)-3-azido-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 158508933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).