(2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide

C34H42FN3O4S — CID 100563295

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H42FN3O4S/c1-4-32(34(40)36-29-11-7-5-8-12-29)37(23-26-15-19-28(35)20-16-26)33(39)24-38(30-21-17-27(18-22-30)25(2)3)43(41,42)31-13-9-6-10-14-31/h6,9-10,13-22,25,29,32H,4-5,7-8,11-12,23-24H2,1-3H3,(H,36,40)/t32-/m1/s1
InChIKeyWKICVDDFERCOOI-JGCGQSQUSA-N
MW607.79 g/mol
LogP6.40
Rot. Bonds12

About (2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100563295) has the molecular formula C34H42FN3O4S and a molecular weight of 607.79 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100563295
Molecular FormulaC34H42FN3O4S
Molecular Weight607.79 g/mol
Exact Mass607.29
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H42FN3O4S/c1-4-32(34(40)36-29-11-7-5-8-12-29)37(23-26-15-19-28(35)20-16-26)33(39)24-38(30-21-17-27(18-22-30)25(2)3)43(41,42)31-13-9-6-10-14-31/h6,9-10,13-22,25,29,32H,4-5,7-8,11-12,23-24H2,1-3H3,(H,36,40)/t32-/m1/s1
InChIKeyWKICVDDFERCOOI-JGCGQSQUSA-N
XLogP6.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.79
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100563590
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
CID 100564137
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100563471
N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
CID 132626221
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132634638
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132636672
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132641475
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132641477
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100563557
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132634431
(2S)-2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100523960
2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132633020

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100563295) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is WKICVDDFERCOOI-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H42FN3O4S/c1-4-32(34(40)36-29-11-7-5-8-12-29)37(23-26-15-19-28(35)20-16-26)33(39)24-38(30-21-17-27(18-22-30)25(2)3)43(41,42)31-13-9-6-10-14-31/h6,9-10,13-22,25,29,32H,4-5,7-8,11-12,23-24H2,1-3H3,(H,36,40)/t32-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 607.79 g/mol, XLogP of 6.40, 12 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)-4-propan-2-ylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100563295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).