N-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide

C26H34FN3O4S — CID 132619841

IUPACN-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O
InChIInChI=1S/C26H34FN3O4S/c1-4-24(26(32)28-22-12-5-6-13-22)29(17-20-10-7-9-19(2)15-20)25(31)18-30(35(3,33)34)23-14-8-11-21(27)16-23/h7-11,14-16,22,24H,4-6,12-13,17-18H2,1-3H3,(H,28,32)
InChIKeyIITIXFUAHKKBSR-UHFFFAOYSA-N
MW503.64 g/mol
LogP3.77
Rot. Bonds10

About N-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide

N-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (PubChem CID 132619841) has the molecular formula C26H34FN3O4S and a molecular weight of 503.64 g/mol. Its IUPAC name is N-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
PubChem CID132619841
Molecular FormulaC26H34FN3O4S
Molecular Weight503.64 g/mol
Exact Mass503.23
IUPAC NameN-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O
InChIInChI=1S/C26H34FN3O4S/c1-4-24(26(32)28-22-12-5-6-13-22)29(17-20-10-7-9-19(2)15-20)25(31)18-30(35(3,33)34)23-14-8-11-21(27)16-23/h7-11,14-16,22,24H,4-6,12-13,17-18H2,1-3H3,(H,28,32)
InChIKeyIITIXFUAHKKBSR-UHFFFAOYSA-N
XLogP3.77
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125087279
2-[benzyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132617505
(2R)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100553666
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132627267
(2S)-N-cyclohexyl-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100544660
N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]butanamide
CID 132623766
N-tert-butyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132945051
N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132624158
(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
CID 100537751
N-cyclohexyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132625919
(2S)-N-cyclohexyl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100537897
N-cyclopentyl-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132617528

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The IUPAC name of N-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (CID 132619841) is N-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for N-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is CCC(C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O.
What is the InChIKey of N-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The InChIKey is IITIXFUAHKKBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O4S/c1-4-24(26(32)28-22-12-5-6-13-22)29(17-20-10-7-9-19(2)15-20)25(31)18-30(35(3,33)34)23-14-8-11-21(27)16-23/h7-11,14-16,22,24H,4-6,12-13,17-18H2,1-3H3,(H,28,32).
What are the key properties of N-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
N-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide has a molecular weight of 503.64 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132619841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).