(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

C32H38FN3O4S — CID 100536562

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H38FN3O4S/c1-3-29(32(38)34-26-15-6-4-7-16-26)35(22-25-14-12-13-24(2)21-25)31(37)23-36(30-20-11-10-19-28(30)33)41(39,40)27-17-8-5-9-18-27/h5,8-14,17-21,26,29H,3-4,6-7,15-16,22-23H2,1-2H3,(H,34,38)/t29-/m0/s1
InChIKeyITXBJFWYDZYJLQ-LJAQVGFWSA-N
MW579.74 g/mol
LogP5.59
Rot. Bonds11

About (2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100536562) has the molecular formula C32H38FN3O4S and a molecular weight of 579.74 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100536562
Molecular FormulaC32H38FN3O4S
Molecular Weight579.74 g/mol
Exact Mass579.26
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H38FN3O4S/c1-3-29(32(38)34-26-15-6-4-7-16-26)35(22-25-14-12-13-24(2)21-25)31(37)23-36(30-20-11-10-19-28(30)33)41(39,40)27-17-8-5-9-18-27/h5,8-14,17-21,26,29H,3-4,6-7,15-16,22-23H2,1-2H3,(H,34,38)/t29-/m0/s1
InChIKeyITXBJFWYDZYJLQ-LJAQVGFWSA-N
XLogP5.59
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.74
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125057001
(2S)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100540942
(2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100589277
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132634628
(2R)-N-cyclopentyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125085583
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100536673
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132631552
N-cyclohexyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132633621
N-cyclohexyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132637224
(2S)-N-cyclohexyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100589923
(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100536227
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132633637

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100536562) is (2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is ITXBJFWYDZYJLQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H38FN3O4S/c1-3-29(32(38)34-26-15-6-4-7-16-26)35(22-25-14-12-13-24(2)21-25)31(37)23-36(30-20-11-10-19-28(30)33)41(39,40)27-17-8-5-9-18-27/h5,8-14,17-21,26,29H,3-4,6-7,15-16,22-23H2,1-2H3,(H,34,38)/t29-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 579.74 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100536562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).