2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide

C28H38ClN3O4S — CID 132626616

IUPAC2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C28H38ClN3O4S/c1-3-26(28(34)30-24-11-6-4-7-12-24)31(21-22-16-18-23(29)19-17-22)27(33)15-10-20-32(37(2,35)36)25-13-8-5-9-14-25/h5,8-9,13-14,16-19,24,26H,3-4,6-7,10-12,15,20-21H2,1-2H3,(H,30,34)
InChIKeyJLGCDWDFYXCKBS-UHFFFAOYSA-N
MW548.15 g/mol
LogP5.14
Rot. Bonds12

About 2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide

2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide (PubChem CID 132626616) has the molecular formula C28H38ClN3O4S and a molecular weight of 548.15 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
PubChem CID132626616
Molecular FormulaC28H38ClN3O4S
Molecular Weight548.15 g/mol
Exact Mass547.23
IUPAC Name2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C28H38ClN3O4S/c1-3-26(28(34)30-24-11-6-4-7-12-24)31(21-22-16-18-23(29)19-17-22)27(33)15-10-20-32(37(2,35)36)25-13-8-5-9-14-25/h5,8-9,13-14,16-19,24,26H,3-4,6-7,10-12,15,20-21H2,1-2H3,(H,30,34)
InChIKeyJLGCDWDFYXCKBS-UHFFFAOYSA-N
XLogP5.14
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.15
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100567916
2-[(4-chlorophenyl)methyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide
CID 132627277
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132621782
2-[(4-chlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide
CID 132629322
2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132628914
(2R)-2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 100526545
(2R)-2-[(4-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-cyclohexylbutanamide
CID 100561803
(2R)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100534568
4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 100589685
N-[(4-chlorophenyl)methyl]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 100507930
N-cyclopentyl-2-[4-(4-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132623257
(2S)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100593134

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide (CID 132626616) is 2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide?
The InChIKey is JLGCDWDFYXCKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN3O4S/c1-3-26(28(34)30-24-11-6-4-7-12-24)31(21-22-16-18-23(29)19-17-22)27(33)15-10-20-32(37(2,35)36)25-13-8-5-9-14-25/h5,8-9,13-14,16-19,24,26H,3-4,6-7,10-12,15,20-21H2,1-2H3,(H,30,34).
What are the key properties of 2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide?
2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide has a molecular weight of 548.15 g/mol, XLogP of 5.14, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 132626616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).