4-[benzenesulfonyl(methyl)amino]-N-[(3-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide

C27H36ClN3O4S — CID 133174629

IUPAC4-[benzenesulfonyl(methyl)amino]-N-[(3-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H36ClN3O4S/c1-21(27(33)29-24-13-5-3-6-14-24)31(20-22-11-9-12-23(28)19-22)26(32)17-10-18-30(2)36(34,35)25-15-7-4-8-16-25/h4,7-9,11-12,15-16,19,21,24H,3,5-6,10,13-14,17-18,20H2,1-2H3,(H,29,33)
InChIKeyQMLWWPZMJXHEGE-UHFFFAOYSA-N
MW534.12 g/mol
LogP4.61
Rot. Bonds11

About 4-[benzenesulfonyl(methyl)amino]-N-[(3-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide

4-[benzenesulfonyl(methyl)amino]-N-[(3-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 133174629) has the molecular formula C27H36ClN3O4S and a molecular weight of 534.12 g/mol. Its IUPAC name is 4-[benzenesulfonyl(methyl)amino]-N-[(3-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name4-[benzenesulfonyl(methyl)amino]-N-[(3-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
PubChem CID133174629
Molecular FormulaC27H36ClN3O4S
Molecular Weight534.12 g/mol
Exact Mass533.21
IUPAC Name4-[benzenesulfonyl(methyl)amino]-N-[(3-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H36ClN3O4S/c1-21(27(33)29-24-13-5-3-6-14-24)31(20-22-11-9-12-23(28)19-22)26(32)17-10-18-30(2)36(34,35)25-15-7-4-8-16-25/h4,7-9,11-12,15-16,19,21,24H,3,5-6,10,13-14,17-18,20H2,1-2H3,(H,29,33)
InChIKeyQMLWWPZMJXHEGE-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-[(3-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide with MolForge

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Related Compounds

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-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 100506109
4-[benzenesulfonyl(methyl)amino]-N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 132624330
4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 125061758
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133261609
N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide
CID 100551970
2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132625925
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133261633
4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 100547621
N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 125092165
N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 133198468

Frequently Asked Questions

What is the IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[(3-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[(3-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide (CID 133174629) is 4-[benzenesulfonyl(methyl)amino]-N-[(3-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for 4-[benzenesulfonyl(methyl)amino]-N-[(3-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for 4-[benzenesulfonyl(methyl)amino]-N-[(3-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide is CC(C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[benzenesulfonyl(methyl)amino]-N-[(3-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is QMLWWPZMJXHEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O4S/c1-21(27(33)29-24-13-5-3-6-14-24)31(20-22-11-9-12-23(28)19-22)26(32)17-10-18-30(2)36(34,35)25-15-7-4-8-16-25/h4,7-9,11-12,15-16,19,21,24H,3,5-6,10,13-14,17-18,20H2,1-2H3,(H,29,33).
What are the key properties of 4-[benzenesulfonyl(methyl)amino]-N-[(3-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide?
4-[benzenesulfonyl(methyl)amino]-N-[(3-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-[(3-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 133174629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).