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

C36H38ClN5O4S — CID 10146483

IUPAC(3S)-N-[(2R)-1-[4-[2-(benzylsulfonylamino)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2NS(=O)(=O)Cc2ccccc2)CC1)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C36H38ClN5O4S/c37-30-16-14-26(15-17-30)22-33(39-35(43)32-23-28-10-4-5-11-29(28)24-38-32)36(44)42-20-18-41(19-21-42)34-13-7-6-12-31(34)40-47(45,46)25-27-8-2-1-3-9-27/h1-17,32-33,38,40H,18-25H2,(H,39,43)/t32-,33+/m0/s1
InChIKeyLHDFIWUZFKJCBX-JHOUSYSJSA-N
MW672.25 g/mol
LogP4.37
Rot. Bonds10

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

(3S)-N-[(2R)-1-[4-[2-(benzylsulfonylamino)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 10146483) has the molecular formula C36H38ClN5O4S and a molecular weight of 672.25 g/mol. Its IUPAC name is (3S)-N-[(2R)-1-[4-[2-(benzylsulfonylamino)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-(benzylsulfonylamino)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID10146483
Molecular FormulaC36H38ClN5O4S
Molecular Weight672.25 g/mol
Exact Mass671.23
IUPAC Name(3S)-N-[(2R)-1-[4-[2-(benzylsulfonylamino)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2NS(=O)(=O)Cc2ccccc2)CC1)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C36H38ClN5O4S/c37-30-16-14-26(15-17-30)22-33(39-35(43)32-23-28-10-4-5-11-29(28)24-38-32)36(44)42-20-18-41(19-21-42)34-13-7-6-12-31(34)40-47(45,46)25-27-8-2-1-3-9-27/h1-17,32-33,38,40H,18-25H2,(H,39,43)/t32-,33+/m0/s1
InChIKeyLHDFIWUZFKJCBX-JHOUSYSJSA-N
XLogP4.37
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.25
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2R)-1-[4-[2-(benzylsulfonylamino)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-(benzylsulfonylamino)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 10146483) is (3S)-N-[(2R)-1-[4-[2-(benzylsulfonylamino)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-(benzylsulfonylamino)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-(benzylsulfonylamino)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)Cc2ccccc2)CC1)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-N-[(2R)-1-[4-[2-(benzylsulfonylamino)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is LHDFIWUZFKJCBX-JHOUSYSJSA-N. The full InChI is InChI=1S/C36H38ClN5O4S/c37-30-16-14-26(15-17-30)22-33(39-35(43)32-23-28-10-4-5-11-29(28)24-38-32)36(44)42-20-18-41(19-21-42)34-13-7-6-12-31(34)40-47(45,46)25-27-8-2-1-3-9-27/h1-17,32-33,38,40H,18-25H2,(H,39,43)/t32-,33+/m0/s1.
What are the key properties of (3S)-N-[(2R)-1-[4-[2-(benzylsulfonylamino)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-[(2R)-1-[4-[2-(benzylsulfonylamino)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 672.25 g/mol, XLogP of 4.37, 10 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-(benzylsulfonylamino)phenyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 10146483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).