4-[benzenesulfonyl(methyl)amino]-N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide

C27H36ClN3O4S — CID 132624330

IUPAC4-[benzenesulfonyl(methyl)amino]-N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H36ClN3O4S/c1-21(27(33)29-23-13-5-3-6-14-23)31(20-22-12-9-10-17-25(22)28)26(32)18-11-19-30(2)36(34,35)24-15-7-4-8-16-24/h4,7-10,12,15-17,21,23H,3,5-6,11,13-14,18-20H2,1-2H3,(H,29,33)
InChIKeyGGMBMWKVPPCNTC-UHFFFAOYSA-N
MW534.12 g/mol
LogP4.61
Rot. Bonds11

About 4-[benzenesulfonyl(methyl)amino]-N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide

4-[benzenesulfonyl(methyl)amino]-N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 132624330) has the molecular formula C27H36ClN3O4S and a molecular weight of 534.12 g/mol. Its IUPAC name is 4-[benzenesulfonyl(methyl)amino]-N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name4-[benzenesulfonyl(methyl)amino]-N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
PubChem CID132624330
Molecular FormulaC27H36ClN3O4S
Molecular Weight534.12 g/mol
Exact Mass533.21
IUPAC Name4-[benzenesulfonyl(methyl)amino]-N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H36ClN3O4S/c1-21(27(33)29-23-13-5-3-6-14-23)31(20-22-12-9-10-17-25(22)28)26(32)18-11-19-30(2)36(34,35)24-15-7-4-8-16-24/h4,7-10,12,15-17,21,23H,3,5-6,11,13-14,18-20H2,1-2H3,(H,29,33)
InChIKeyGGMBMWKVPPCNTC-UHFFFAOYSA-N
XLogP4.61
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.12
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[benzenesulfonyl(methyl)amino]-N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide with MolForge

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Related Compounds

4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 100506109
4-[benzenesulfonyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 132624335
4-[benzenesulfonyl(methyl)amino]-N-benzyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]butanamide
CID 132617511
4-[benzenesulfonyl(methyl)amino]-N-[(3-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 133174629
4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 125061758
(2S)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100534643
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132627528
N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-3,3-diphenylpropanamide
CID 132619736
N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125049554
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132634818
4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 100611169
4-(3-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 132629953

Frequently Asked Questions

What is the IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide (CID 132624330) is 4-[benzenesulfonyl(methyl)amino]-N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for 4-[benzenesulfonyl(methyl)amino]-N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for 4-[benzenesulfonyl(methyl)amino]-N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide is CC(C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[benzenesulfonyl(methyl)amino]-N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is GGMBMWKVPPCNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O4S/c1-21(27(33)29-23-13-5-3-6-14-23)31(20-22-12-9-10-17-25(22)28)26(32)18-11-19-30(2)36(34,35)24-15-7-4-8-16-24/h4,7-10,12,15-17,21,23H,3,5-6,11,13-14,18-20H2,1-2H3,(H,29,33).
What are the key properties of 4-[benzenesulfonyl(methyl)amino]-N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide?
4-[benzenesulfonyl(methyl)amino]-N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 534.12 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzenesulfonyl(methyl)amino]-N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 132624330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).