2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide

C29H41N3O5S — CID 132625925

IUPAC2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H41N3O5S/c1-4-27(29(34)30-24-14-7-5-8-15-24)32(22-23-13-11-16-25(21-23)37-3)28(33)19-12-20-31(2)38(35,36)26-17-9-6-10-18-26/h6,9-11,13,16-18,21,24,27H,4-5,7-8,12,14-15,19-20,22H2,1-3H3,(H,30,34)
InChIKeyGPGYLPFMFDIUAO-UHFFFAOYSA-N
MW543.73 g/mol
LogP4.35
Rot. Bonds13

About 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide

2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 132625925) has the molecular formula C29H41N3O5S and a molecular weight of 543.73 g/mol. Its IUPAC name is 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID132625925
Molecular FormulaC29H41N3O5S
Molecular Weight543.73 g/mol
Exact Mass543.28
IUPAC Name2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H41N3O5S/c1-4-27(29(34)30-24-14-7-5-8-15-24)32(22-23-13-11-16-25(21-23)37-3)28(33)19-12-20-31(2)38(35,36)26-17-9-6-10-18-26/h6,9-11,13,16-18,21,24,27H,4-5,7-8,12,14-15,19-20,22H2,1-3H3,(H,30,34)
InChIKeyGPGYLPFMFDIUAO-UHFFFAOYSA-N
XLogP4.35
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.73
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 100547621
2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-butylbutanamide
CID 132730489
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100592882
(2S)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100548200
(2R)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100607848
(2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100593341
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]butanamide
CID 100593191
(2S)-2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100534643
4-[benzenesulfonyl(methyl)amino]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 125101675
4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 100607731
(2S)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100592789
(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100588947

Frequently Asked Questions

What is the IUPAC name of 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 132625925) is 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide is CCC(C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is GPGYLPFMFDIUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O5S/c1-4-27(29(34)30-24-14-7-5-8-15-24)32(22-23-13-11-16-25(21-23)37-3)28(33)19-12-20-31(2)38(35,36)26-17-9-6-10-18-26/h6,9-11,13,16-18,21,24,27H,4-5,7-8,12,14-15,19-20,22H2,1-3H3,(H,30,34).
What are the key properties of 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 543.73 g/mol, XLogP of 4.35, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 132625925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).