N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(propylsulfonylamino)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

C32H38ClN5O4S — CID 173135481

IUPACN-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(propylsulfonylamino)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILESCCCS(=O)(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2NCCc3ccccc32)CC1
InChIInChI=1S/C32H38ClN5O4S/c1-2-21-43(41,42)36-27-9-5-6-10-29(27)37-17-19-38(20-18-37)32(40)28(22-23-11-13-25(33)14-12-23)35-31(39)30-26-8-4-3-7-24(26)15-16-34-30/h3-14,28,30,34,36H,2,15-22H2,1H3,(H,35,39)/t28-,30?/m1/s1
InChIKeyPRNXTKUISBWSQL-KFMIKNBQSA-N
MW624.21 g/mol
LogP3.75
Rot. Bonds10

About N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(propylsulfonylamino)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(propylsulfonylamino)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (PubChem CID 173135481) has the molecular formula C32H38ClN5O4S and a molecular weight of 624.21 g/mol. Its IUPAC name is N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(propylsulfonylamino)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(propylsulfonylamino)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
PubChem CID173135481
Molecular FormulaC32H38ClN5O4S
Molecular Weight624.21 g/mol
Exact Mass623.23
IUPAC NameN-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(propylsulfonylamino)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILESCCCS(=O)(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2NCCc3ccccc32)CC1
InChIInChI=1S/C32H38ClN5O4S/c1-2-21-43(41,42)36-27-9-5-6-10-29(27)37-17-19-38(20-18-37)32(40)28(22-23-11-13-25(33)14-12-23)35-31(39)30-26-8-4-3-7-24(26)15-16-34-30/h3-14,28,30,34,36H,2,15-22H2,1H3,(H,35,39)/t28-,30?/m1/s1
InChIKeyPRNXTKUISBWSQL-KFMIKNBQSA-N
XLogP3.75
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.21
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(propylsulfonylamino)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(propylsulfonylamino)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(propylsulfonylamino)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (CID 173135481) is N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(propylsulfonylamino)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.
What is the SMILES notation for N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(propylsulfonylamino)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The canonical SMILES for N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(propylsulfonylamino)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is CCCS(=O)(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2NCCc3ccccc32)CC1.
What is the InChIKey of N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(propylsulfonylamino)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The InChIKey is PRNXTKUISBWSQL-KFMIKNBQSA-N. The full InChI is InChI=1S/C32H38ClN5O4S/c1-2-21-43(41,42)36-27-9-5-6-10-29(27)37-17-19-38(20-18-37)32(40)28(22-23-11-13-25(33)14-12-23)35-31(39)30-26-8-4-3-7-24(26)15-16-34-30/h3-14,28,30,34,36H,2,15-22H2,1H3,(H,35,39)/t28-,30?/m1/s1.
What are the key properties of N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(propylsulfonylamino)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(propylsulfonylamino)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide has a molecular weight of 624.21 g/mol, XLogP of 3.75, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(propylsulfonylamino)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is sourced from PubChem (CID 173135481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).