[[1-(4-chlorophenyl)-5-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrazole-4-carbonyl]amino]methanesulfinate

C45H47ClN9O7S3- — CID 123353747

About [[1-(4-chlorophenyl)-5-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrazole-4-carbonyl]amino]methanesulfinate

[[1-(4-chlorophenyl)-5-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrazole-4-carbonyl]amino]methanesulfinate (PubChem CID 123353747) has the molecular formula C45H47ClN9O7S3- and a molecular weight of 957.58 g/mol. Its IUPAC name is [[1-(4-chlorophenyl)-5-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrazole-4-carbonyl]amino]methanesulfinate.

Molecular Properties

• Compound Name: [[1-(4-chlorophenyl)-5-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrazole-4-carbonyl]amino]methanesulfinate
• PubChem CID: 123353747
• Molecular Formula: C45H47ClN9O7S3-
• Molecular Weight: 957.58 g/mol
• Exact Mass: 956.25
• IUPAC Name: [[1-(4-chlorophenyl)-5-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrazole-4-carbonyl]amino]methanesulfinate
• SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)NCS(=O)[O-])cnn5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C45H48ClN9O7S3/c1-51(2)22-21-35(30-63-39-9-4-3-5-10-39)49-42-20-19-40(28-43(42)55(57)58)65(61,62)50-34-13-17-36(18-14-34)52-23-25-53(26-24-52)38-8-6-7-32(27-38)44-41(45(56)47-31-64(59)60)29-48-54(44)37-15-11-33(46)12-16-37/h3-20,27-29,35,49-50H,21-26,30-31H2,1-2H3,(H,47,56)(H,59,60)/p-1/t35-/m1/s1
• InChIKey: GZPGACXVTWGUIG-PGUFJCEWSA-M
• XLogP: 7.32
• TPSA: 198.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.58
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[1-(4-chlorophenyl)-5-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrazole-4-carbonyl]amino]methanesulfinate?

The IUPAC name of [[1-(4-chlorophenyl)-5-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrazole-4-carbonyl]amino]methanesulfinate (CID 123353747) is [[1-(4-chlorophenyl)-5-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrazole-4-carbonyl]amino]methanesulfinate.

What is the SMILES notation for [[1-(4-chlorophenyl)-5-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrazole-4-carbonyl]amino]methanesulfinate?

The canonical SMILES for [[1-(4-chlorophenyl)-5-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrazole-4-carbonyl]amino]methanesulfinate is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)NCS(=O)[O-])cnn5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-].

What is the InChIKey of [[1-(4-chlorophenyl)-5-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrazole-4-carbonyl]amino]methanesulfinate?

The InChIKey is GZPGACXVTWGUIG-PGUFJCEWSA-M. The full InChI is InChI=1S/C45H48ClN9O7S3/c1-51(2)22-21-35(30-63-39-9-4-3-5-10-39)49-42-20-19-40(28-43(42)55(57)58)65(61,62)50-34-13-17-36(18-14-34)52-23-25-53(26-24-52)38-8-6-7-32(27-38)44-41(45(56)47-31-64(59)60)29-48-54(44)37-15-11-33(46)12-16-37/h3-20,27-29,35,49-50H,21-26,30-31H2,1-2H3,(H,47,56)(H,59,60)/p-1/t35-/m1/s1.

What are the key properties of [[1-(4-chlorophenyl)-5-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrazole-4-carbonyl]amino]methanesulfinate?

[[1-(4-chlorophenyl)-5-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrazole-4-carbonyl]amino]methanesulfinate has a molecular weight of 957.58 g/mol, XLogP of 7.32, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[1-(4-chlorophenyl)-5-[3-[4-[4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrazole-4-carbonyl]amino]methanesulfinate is sourced from PubChem (CID 123353747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).