(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide

C32H38FN3O4S — CID 125051609

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)cc1C
InChIInChI=1S/C32H38FN3O4S/c1-23-14-19-29(20-24(23)2)36(41(39,40)30-12-8-5-9-13-30)22-31(37)35(21-26-15-17-27(33)18-16-26)25(3)32(38)34-28-10-6-4-7-11-28/h5,8-9,12-20,25,28H,4,6-7,10-11,21-22H2,1-3H3,(H,34,38)/t25-/m1/s1
InChIKeyCMRPBIFMYOKQDA-RUZDIDTESA-N
MW579.74 g/mol
LogP5.50
Rot. Bonds10

About (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 125051609) has the molecular formula C32H38FN3O4S and a molecular weight of 579.74 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID125051609
Molecular FormulaC32H38FN3O4S
Molecular Weight579.74 g/mol
Exact Mass579.26
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)cc1C
InChIInChI=1S/C32H38FN3O4S/c1-23-14-19-29(20-24(23)2)36(41(39,40)30-12-8-5-9-13-30)22-31(37)35(21-26-15-17-27(33)18-16-26)25(3)32(38)34-28-10-6-4-7-11-28/h5,8-9,12-20,25,28H,4,6-7,10-11,21-22H2,1-3H3,(H,34,38)/t25-/m1/s1
InChIKeyCMRPBIFMYOKQDA-RUZDIDTESA-N
XLogP5.50
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.74
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132634431
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125061557
2-[benzyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132628778
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132633003
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133196225
2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132629486
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 132631079
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132629774
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125062142
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133261633
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125049885
(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100563590

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 125051609) is (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide is Cc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)cc1C.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is CMRPBIFMYOKQDA-RUZDIDTESA-N. The full InChI is InChI=1S/C32H38FN3O4S/c1-23-14-19-29(20-24(23)2)36(41(39,40)30-12-8-5-9-13-30)22-31(37)35(21-26-15-17-27(33)18-16-26)25(3)32(38)34-28-10-6-4-7-11-28/h5,8-9,12-20,25,28H,4,6-7,10-11,21-22H2,1-3H3,(H,34,38)/t25-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 579.74 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 125051609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).