(2S)-2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide

C32H38FN3O4S — CID 100523960

IUPAC(2S)-2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H38FN3O4S/c1-3-30(32(38)34-27-12-8-5-9-13-27)35(22-25-10-6-4-7-11-25)31(37)23-36(28-18-16-26(33)17-19-28)41(39,40)29-20-14-24(2)15-21-29/h4,6-7,10-11,14-21,27,30H,3,5,8-9,12-13,22-23H2,1-2H3,(H,34,38)/t30-/m0/s1
InChIKeyNCMBIZMXPGIDAO-PMERELPUSA-N
MW579.74 g/mol
LogP5.59
Rot. Bonds11

About (2S)-2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide

(2S)-2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide (PubChem CID 100523960) has the molecular formula C32H38FN3O4S and a molecular weight of 579.74 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
PubChem CID100523960
Molecular FormulaC32H38FN3O4S
Molecular Weight579.74 g/mol
Exact Mass579.26
IUPAC Name(2S)-2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H38FN3O4S/c1-3-30(32(38)34-27-12-8-5-9-13-27)35(22-25-10-6-4-7-11-25)31(37)23-36(28-18-16-26(33)17-19-28)41(39,40)29-20-14-24(2)15-21-29/h4,6-7,10-11,14-21,27,30H,3,5,8-9,12-13,22-23H2,1-2H3,(H,34,38)/t30-/m0/s1
InChIKeyNCMBIZMXPGIDAO-PMERELPUSA-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

(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100563590
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-benzylamino]-N-cyclopentylbutanamide
CID 132626500
2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132629486
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100543818
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100543049
(2R)-2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 125050540
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100566629
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
CID 100564137
N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132639759
2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132634621
2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132632340
N-cyclohexyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132637251

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide (CID 100523960) is (2S)-2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
The InChIKey is NCMBIZMXPGIDAO-PMERELPUSA-N. The full InChI is InChI=1S/C32H38FN3O4S/c1-3-30(32(38)34-27-12-8-5-9-13-27)35(22-25-10-6-4-7-11-25)31(37)23-36(28-18-16-26(33)17-19-28)41(39,40)29-20-14-24(2)15-21-29/h4,6-7,10-11,14-21,27,30H,3,5,8-9,12-13,22-23H2,1-2H3,(H,34,38)/t30-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide?
(2S)-2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]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-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100523960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).