(3S)-N-[(2R)-1-[4-[2-(benzenesulfonamido)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C35H36ClN5O4S — CID 10168556

About (3S)-N-[(2R)-1-[4-[2-(benzenesulfonamido)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-[(2R)-1-[4-[2-(benzenesulfonamido)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 10168556) has the molecular formula C35H36ClN5O4S and a molecular weight of 658.22 g/mol. Its IUPAC name is (3S)-N-[(2R)-1-[4-[2-(benzenesulfonamido)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2R)-1-[4-[2-(benzenesulfonamido)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• PubChem CID: 10168556
• Molecular Formula: C35H36ClN5O4S
• Molecular Weight: 658.22 g/mol
• Exact Mass: 657.22
• IUPAC Name: (3S)-N-[(2R)-1-[4-[2-(benzenesulfonamido)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• SMILES: O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2NS(=O)(=O)c2ccccc2)CC1)[C@@H]1Cc2ccccc2CN1
• InChI: InChI=1S/C35H36ClN5O4S/c36-28-16-14-25(15-17-28)22-32(38-34(42)31-23-26-8-4-5-9-27(26)24-37-31)35(43)41-20-18-40(19-21-41)33-13-7-6-12-30(33)39-46(44,45)29-10-2-1-3-11-29/h1-17,31-32,37,39H,18-24H2,(H,38,42)/t31-,32+/m0/s1
• InChIKey: JGBLVRVFDFNBFC-AJQTZOPKSA-N
• XLogP: 4.23
• TPSA: 110.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.22
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2R)-1-[4-[2-(benzenesulfonamido)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The IUPAC name of (3S)-N-[(2R)-1-[4-[2-(benzenesulfonamido)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 10168556) is (3S)-N-[(2R)-1-[4-[2-(benzenesulfonamido)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2R)-1-[4-[2-(benzenesulfonamido)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The canonical SMILES for (3S)-N-[(2R)-1-[4-[2-(benzenesulfonamido)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2NS(=O)(=O)c2ccccc2)CC1)[C@@H]1Cc2ccccc2CN1.

What is the InChIKey of (3S)-N-[(2R)-1-[4-[2-(benzenesulfonamido)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The InChIKey is JGBLVRVFDFNBFC-AJQTZOPKSA-N. The full InChI is InChI=1S/C35H36ClN5O4S/c36-28-16-14-25(15-17-28)22-32(38-34(42)31-23-26-8-4-5-9-27(26)24-37-31)35(43)41-20-18-40(19-21-41)33-13-7-6-12-30(33)39-46(44,45)29-10-2-1-3-11-29/h1-17,31-32,37,39H,18-24H2,(H,38,42)/t31-,32+/m0/s1.

What are the key properties of (3S)-N-[(2R)-1-[4-[2-(benzenesulfonamido)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

(3S)-N-[(2R)-1-[4-[2-(benzenesulfonamido)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 658.22 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2R)-1-[4-[2-(benzenesulfonamido)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 10168556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).