N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide

C25H30Cl2FN3O4S — CID 132628370

IUPACN-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C25H30Cl2FN3O4S/c1-3-23(25(33)29-20-6-4-5-7-20)30(15-17-8-9-18(26)14-22(17)27)24(32)16-31(36(2,34)35)21-12-10-19(28)11-13-21/h8-14,20,23H,3-7,15-16H2,1-2H3,(H,29,33)
InChIKeyGDHLGYWFSLDFPX-UHFFFAOYSA-N
MW558.50 g/mol
LogP4.76
Rot. Bonds10

About N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide

N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide (PubChem CID 132628370) has the molecular formula C25H30Cl2FN3O4S and a molecular weight of 558.50 g/mol. Its IUPAC name is N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide
PubChem CID132628370
Molecular FormulaC25H30Cl2FN3O4S
Molecular Weight558.50 g/mol
Exact Mass557.13
IUPAC NameN-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C25H30Cl2FN3O4S/c1-3-23(25(33)29-20-6-4-5-7-20)30(15-17-8-9-18(26)14-22(17)27)24(32)16-31(36(2,34)35)21-12-10-19(28)11-13-21/h8-14,20,23H,3-7,15-16H2,1-2H3,(H,29,33)
InChIKeyGDHLGYWFSLDFPX-UHFFFAOYSA-N
XLogP4.76
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.50
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132633482
(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125055280
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100572761
(2S)-N-cyclohexyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100572010
(2R)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100570527
2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132636116
2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132642537
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132645960
(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125054053
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100573349
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
CID 132642991
(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100573372

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide (CID 132628370) is N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide?
The InChIKey is GDHLGYWFSLDFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2FN3O4S/c1-3-23(25(33)29-20-6-4-5-7-20)30(15-17-8-9-18(26)14-22(17)27)24(32)16-31(36(2,34)35)21-12-10-19(28)11-13-21/h8-14,20,23H,3-7,15-16H2,1-2H3,(H,29,33).
What are the key properties of N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide?
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide has a molecular weight of 558.50 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 132628370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).