N-cyclopentyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide

C32H38FN3O4S — CID 132631947

IUPACN-cyclopentyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C32H38FN3O4S/c1-4-30(32(38)34-27-11-7-8-12-27)35(21-25-10-6-5-9-24(25)3)31(37)22-36(28-17-13-23(2)14-18-28)41(39,40)29-19-15-26(33)16-20-29/h5-6,9-10,13-20,27,30H,4,7-8,11-12,21-22H2,1-3H3,(H,34,38)
InChIKeySYQWHIOWWGFKSX-UHFFFAOYSA-N
MW579.74 g/mol
LogP5.50
Rot. Bonds11

About N-cyclopentyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide

N-cyclopentyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide (PubChem CID 132631947) has the molecular formula C32H38FN3O4S and a molecular weight of 579.74 g/mol. Its IUPAC name is N-cyclopentyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
PubChem CID132631947
Molecular FormulaC32H38FN3O4S
Molecular Weight579.74 g/mol
Exact Mass579.26
IUPAC NameN-cyclopentyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C32H38FN3O4S/c1-4-30(32(38)34-27-11-7-8-12-27)35(21-25-10-6-5-9-24(25)3)31(37)22-36(28-17-13-23(2)14-18-28)41(39,40)29-19-15-26(33)16-20-29/h5-6,9-10,13-20,27,30H,4,7-8,11-12,21-22H2,1-3H3,(H,34,38)
InChIKeySYQWHIOWWGFKSX-UHFFFAOYSA-N
XLogP5.50
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 ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclohexyl-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100532858
(2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100529757
N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
CID 132636249
(2S)-2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100523960
(2R)-N-cyclopentyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125061815
N-cyclopentyl-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132639495
N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132641610
(2S)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100532313
(2R)-N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125058596
N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132637263
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132637581
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100566629

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The IUPAC name of N-cyclopentyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide (CID 132631947) is N-cyclopentyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-cyclopentyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for N-cyclopentyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-cyclopentyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The InChIKey is SYQWHIOWWGFKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN3O4S/c1-4-30(32(38)34-27-11-7-8-12-27)35(21-25-10-6-5-9-24(25)3)31(37)22-36(28-17-13-23(2)14-18-28)41(39,40)29-19-15-26(33)16-20-29/h5-6,9-10,13-20,27,30H,4,7-8,11-12,21-22H2,1-3H3,(H,34,38).
What are the key properties of N-cyclopentyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
N-cyclopentyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide has a molecular weight of 579.74 g/mol, XLogP of 5.50, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132631947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).