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

C30H37ClN4O3S — CID 54580246

IUPAC(2S)-2-(benzenesulfonamido)-N-benzyl-3-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
SMILESCN1CCN(CCCN(Cc2ccccc2)C(=O)[C@H](Cc2ccc(Cl)cc2)NS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C30H37ClN4O3S/c1-33-19-21-34(22-20-33)17-8-18-35(24-26-9-4-2-5-10-26)30(36)29(23-25-13-15-27(31)16-14-25)32-39(37,38)28-11-6-3-7-12-28/h2-7,9-16,29,32H,8,17-24H2,1H3/t29-/m0/s1
InChIKeyCZMKFOMPEOIEET-LJAQVGFWSA-N
MW569.17 g/mol
LogP3.90
Rot. Bonds12

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

(2S)-2-(benzenesulfonamido)-N-benzyl-3-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide (PubChem CID 54580246) has the molecular formula C30H37ClN4O3S and a molecular weight of 569.17 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-N-benzyl-3-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonamido)-N-benzyl-3-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
PubChem CID54580246
Molecular FormulaC30H37ClN4O3S
Molecular Weight569.17 g/mol
Exact Mass568.23
IUPAC Name(2S)-2-(benzenesulfonamido)-N-benzyl-3-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
SMILESCN1CCN(CCCN(Cc2ccccc2)C(=O)[C@H](Cc2ccc(Cl)cc2)NS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C30H37ClN4O3S/c1-33-19-21-34(22-20-33)17-8-18-35(24-26-9-4-2-5-10-26)30(36)29(23-25-13-15-27(31)16-14-25)32-39(37,38)28-11-6-3-7-12-28/h2-7,9-16,29,32H,8,17-24H2,1H3/t29-/m0/s1
InChIKeyCZMKFOMPEOIEET-LJAQVGFWSA-N
XLogP3.90
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.17
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-N-benzyl-3-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
The IUPAC name of (2S)-2-(benzenesulfonamido)-N-benzyl-3-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide (CID 54580246) is (2S)-2-(benzenesulfonamido)-N-benzyl-3-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide.
What is the SMILES notation for (2S)-2-(benzenesulfonamido)-N-benzyl-3-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
The canonical SMILES for (2S)-2-(benzenesulfonamido)-N-benzyl-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)c2ccccc2)CC1.
What is the InChIKey of (2S)-2-(benzenesulfonamido)-N-benzyl-3-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
The InChIKey is CZMKFOMPEOIEET-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H37ClN4O3S/c1-33-19-21-34(22-20-33)17-8-18-35(24-26-9-4-2-5-10-26)30(36)29(23-25-13-15-27(31)16-14-25)32-39(37,38)28-11-6-3-7-12-28/h2-7,9-16,29,32H,8,17-24H2,1H3/t29-/m0/s1.
What are the key properties of (2S)-2-(benzenesulfonamido)-N-benzyl-3-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide?
(2S)-2-(benzenesulfonamido)-N-benzyl-3-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide has a molecular weight of 569.17 g/mol, XLogP of 3.90, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonamido)-N-benzyl-3-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide is sourced from PubChem (CID 54580246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).