tert-butyl (3R,4S,5S)-3-amino-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N,N-diethylethanamine;4-methylbenzenesulfonyl chloride

C86H98Cl7F3N12O14S2 — CID 159272342

About tert-butyl (3R,4S,5S)-3-amino-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N,N-diethylethanamine;4-methylbenzenesulfonyl chloride

tert-butyl (3R,4S,5S)-3-amino-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N,N-diethylethanamine;4-methylbenzenesulfonyl chloride (PubChem CID 159272342) has the molecular formula C86H98Cl7F3N12O14S2 and a molecular weight of 1893.10 g/mol. Its IUPAC name is tert-butyl (3R,4S,5S)-3-amino-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N,N-diethylethanamine;4-methylbenzenesulfonyl chloride.

Molecular Properties

• Compound Name: tert-butyl (3R,4S,5S)-3-amino-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N,N-diethylethanamine;4-methylbenzenesulfonyl chloride
• PubChem CID: 159272342
• Molecular Formula: C86H98Cl7F3N12O14S2
• Molecular Weight: 1893.10 g/mol
• Exact Mass: 1888.45
• IUPAC Name: tert-butyl (3R,4S,5S)-3-amino-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N,N-diethylethanamine;4-methylbenzenesulfonyl chloride
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](N)[C@H](O)[C@@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)C1.CC(C)(C)OC(=O)N1C[C@@H](N=[N+]=[N-])[C@H](O)[C@@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)C1.CC(C)(C)OC(=O)N1C[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@H](O)[C@@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)C1.CCN(CC)CC.Cc1ccc(S(=O)(=O)Cl)cc1
• InChI: InChI=1S/C29H28Cl2F3N3O6S.C22H23Cl2N5O3.C22H25Cl2N3O3.C7H7ClO2S.C6H15N/c1-28(2,3)43-27(39)36-14-22(35-44(40,41)19-8-6-18(7-9-19)42-29(32,33)34)26(38)25(15-36)37-23-10-4-16(30)12-20(23)21-13-17(31)5-11-24(21)37;1-22(2,3)32-21(31)28-10-16(26-27-25)20(30)19(11-28)29-17-6-4-12(23)8-14(17)15-9-13(24)5-7-18(15)29;1-22(2,3)30-21(29)26-10-16(25)20(28)19(11-26)27-17-6-4-12(23)8-14(17)15-9-13(24)5-7-18(15)27;1-6-2-4-7(5-3-6)11(8,9)10;1-4-7(5-2)6-3/h4-13,22,25-26,35,38H,14-15H2,1-3H3;4-9,16,19-20,30H,10-11H2,1-3H3;4-9,16,19-20,28H,10-11,25H2,1-3H3;2-5H,1H3;4-6H2,1-3H3/t22-,25+,26+;2*16-,19+,20+;;/m111../s1
• InChIKey: KXWGVSIFUQMZGJ-FGFUGWFPSA-N
• XLogP: 20.28
• TPSA: 331.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1893.10
LogP ≤ 5	20.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S,5S)-3-amino-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N,N-diethylethanamine;4-methylbenzenesulfonyl chloride?

The IUPAC name of tert-butyl (3R,4S,5S)-3-amino-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N,N-diethylethanamine;4-methylbenzenesulfonyl chloride (CID 159272342) is tert-butyl (3R,4S,5S)-3-amino-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N,N-diethylethanamine;4-methylbenzenesulfonyl chloride.

What is the SMILES notation for tert-butyl (3R,4S,5S)-3-amino-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N,N-diethylethanamine;4-methylbenzenesulfonyl chloride?

The canonical SMILES for tert-butyl (3R,4S,5S)-3-amino-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N,N-diethylethanamine;4-methylbenzenesulfonyl chloride is CC(C)(C)OC(=O)N1C[C@@H](N)[C@H](O)[C@@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)C1.CC(C)(C)OC(=O)N1C[C@@H](N=[N+]=[N-])[C@H](O)[C@@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)C1.CC(C)(C)OC(=O)N1C[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@H](O)[C@@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)C1.CCN(CC)CC.Cc1ccc(S(=O)(=O)Cl)cc1.

What is the InChIKey of tert-butyl (3R,4S,5S)-3-amino-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N,N-diethylethanamine;4-methylbenzenesulfonyl chloride?

The InChIKey is KXWGVSIFUQMZGJ-FGFUGWFPSA-N. The full InChI is InChI=1S/C29H28Cl2F3N3O6S.C22H23Cl2N5O3.C22H25Cl2N3O3.C7H7ClO2S.C6H15N/c1-28(2,3)43-27(39)36-14-22(35-44(40,41)19-8-6-18(7-9-19)42-29(32,33)34)26(38)25(15-36)37-23-10-4-16(30)12-20(23)21-13-17(31)5-11-24(21)37;1-22(2,3)32-21(31)28-10-16(26-27-25)20(30)19(11-28)29-17-6-4-12(23)8-14(17)15-9-13(24)5-7-18(15)29;1-22(2,3)30-21(29)26-10-16(25)20(28)19(11-26)27-17-6-4-12(23)8-14(17)15-9-13(24)5-7-18(15)27;1-6-2-4-7(5-3-6)11(8,9)10;1-4-7(5-2)6-3/h4-13,22,25-26,35,38H,14-15H2,1-3H3;4-9,16,19-20,30H,10-11H2,1-3H3;4-9,16,19-20,28H,10-11,25H2,1-3H3;2-5H,1H3;4-6H2,1-3H3/t22-,25+,26+;2*16-,19+,20+;;/m111../s1.

What are the key properties of tert-butyl (3R,4S,5S)-3-amino-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N,N-diethylethanamine;4-methylbenzenesulfonyl chloride?

tert-butyl (3R,4S,5S)-3-amino-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N,N-diethylethanamine;4-methylbenzenesulfonyl chloride has a molecular weight of 1893.10 g/mol, XLogP of 20.28, 12 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S,5S)-3-amino-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N,N-diethylethanamine;4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 159272342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).