(2S)-N-benzyl-2-(benzylsulfonylamino)-3-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide

C31H39ClN4O3S — CID 54586150

IUPAC(2S)-N-benzyl-2-(benzylsulfonylamino)-3-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
SMILESCN1CCN(CCCN(Cc2ccccc2)C(=O)[C@H](Cc2ccc(Cl)cc2)NS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C31H39ClN4O3S/c1-34-19-21-35(22-20-34)17-8-18-36(24-27-9-4-2-5-10-27)31(37)30(23-26-13-15-29(32)16-14-26)33-40(38,39)25-28-11-6-3-7-12-28/h2-7,9-16,30,33H,8,17-25H2,1H3/t30-/m0/s1
InChIKeyVOFSLZNLDJWDDV-PMERELPUSA-N
MW583.20 g/mol
LogP4.04
Rot. Bonds13

About (2S)-N-benzyl-2-(benzylsulfonylamino)-3-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide

(2S)-N-benzyl-2-(benzylsulfonylamino)-3-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide (PubChem CID 54586150) has the molecular formula C31H39ClN4O3S and a molecular weight of 583.20 g/mol. Its IUPAC name is (2S)-N-benzyl-2-(benzylsulfonylamino)-3-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-(benzylsulfonylamino)-3-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
PubChem CID54586150
Molecular FormulaC31H39ClN4O3S
Molecular Weight583.20 g/mol
Exact Mass582.24
IUPAC Name(2S)-N-benzyl-2-(benzylsulfonylamino)-3-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
SMILESCN1CCN(CCCN(Cc2ccccc2)C(=O)[C@H](Cc2ccc(Cl)cc2)NS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C31H39ClN4O3S/c1-34-19-21-35(22-20-34)17-8-18-36(24-27-9-4-2-5-10-27)31(37)30(23-26-13-15-29(32)16-14-26)33-40(38,39)25-28-11-6-3-7-12-28/h2-7,9-16,30,33H,8,17-25H2,1H3/t30-/m0/s1
InChIKeyVOFSLZNLDJWDDV-PMERELPUSA-N
XLogP4.04
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.20
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-(benzylsulfonylamino)-3-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
The IUPAC name of (2S)-N-benzyl-2-(benzylsulfonylamino)-3-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide (CID 54586150) is (2S)-N-benzyl-2-(benzylsulfonylamino)-3-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide.
What is the SMILES notation for (2S)-N-benzyl-2-(benzylsulfonylamino)-3-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
The canonical SMILES for (2S)-N-benzyl-2-(benzylsulfonylamino)-3-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide is CN1CCN(CCCN(Cc2ccccc2)C(=O)[C@H](Cc2ccc(Cl)cc2)NS(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of (2S)-N-benzyl-2-(benzylsulfonylamino)-3-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
The InChIKey is VOFSLZNLDJWDDV-PMERELPUSA-N. The full InChI is InChI=1S/C31H39ClN4O3S/c1-34-19-21-35(22-20-34)17-8-18-36(24-27-9-4-2-5-10-27)31(37)30(23-26-13-15-29(32)16-14-26)33-40(38,39)25-28-11-6-3-7-12-28/h2-7,9-16,30,33H,8,17-25H2,1H3/t30-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-(benzylsulfonylamino)-3-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
(2S)-N-benzyl-2-(benzylsulfonylamino)-3-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide has a molecular weight of 583.20 g/mol, XLogP of 4.04, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-(benzylsulfonylamino)-3-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide is sourced from PubChem (CID 54586150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).