3-[4-chloro-3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]phenyl]-N,N-dimethyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-sulfonamide

C35H42Cl2N6O3S — CID 71081960

About 3-[4-chloro-3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]phenyl]-N,N-dimethyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-sulfonamide

3-[4-chloro-3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]phenyl]-N,N-dimethyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-sulfonamide (PubChem CID 71081960) has the molecular formula C35H42Cl2N6O3S and a molecular weight of 697.73 g/mol. Its IUPAC name is 3-[4-chloro-3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]phenyl]-N,N-dimethyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-sulfonamide.

Molecular Properties

• Compound Name: 3-[4-chloro-3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]phenyl]-N,N-dimethyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-sulfonamide
• PubChem CID: 71081960
• Molecular Formula: C35H42Cl2N6O3S
• Molecular Weight: 697.73 g/mol
• Exact Mass: 696.24
• IUPAC Name: 3-[4-chloro-3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]phenyl]-N,N-dimethyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-sulfonamide
• SMILES: CN(C)S(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(-c4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1
• InChI: InChI=1S/C35H42Cl2N6O3S/c1-40(2)47(44,45)42-17-14-34-32(25-42)35(39-43(34)16-3-15-41-18-20-46-21-19-41)29-10-13-33(37)31(22-29)28-8-4-26(5-9-28)23-38-24-27-6-11-30(36)12-7-27/h4-13,22,38H,3,14-21,23-25H2,1-2H3
• InChIKey: DGDMBKHJGRQCMI-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.73
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]phenyl]-N,N-dimethyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-sulfonamide?

The IUPAC name of 3-[4-chloro-3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]phenyl]-N,N-dimethyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-sulfonamide (CID 71081960) is 3-[4-chloro-3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]phenyl]-N,N-dimethyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-sulfonamide.

What is the SMILES notation for 3-[4-chloro-3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]phenyl]-N,N-dimethyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-sulfonamide?

The canonical SMILES for 3-[4-chloro-3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]phenyl]-N,N-dimethyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-sulfonamide is CN(C)S(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(-c4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1.

What is the InChIKey of 3-[4-chloro-3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]phenyl]-N,N-dimethyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-sulfonamide?

The InChIKey is DGDMBKHJGRQCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42Cl2N6O3S/c1-40(2)47(44,45)42-17-14-34-32(25-42)35(39-43(34)16-3-15-41-18-20-46-21-19-41)29-10-13-33(37)31(22-29)28-8-4-26(5-9-28)23-38-24-27-6-11-30(36)12-7-27/h4-13,22,38H,3,14-21,23-25H2,1-2H3.

What are the key properties of 3-[4-chloro-3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]phenyl]-N,N-dimethyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-sulfonamide?

3-[4-chloro-3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]phenyl]-N,N-dimethyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-sulfonamide has a molecular weight of 697.73 g/mol, XLogP of 5.70, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]phenyl]-N,N-dimethyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-sulfonamide is sourced from PubChem (CID 71081960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).