N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

C30H32Cl2FN3O4S — CID 132639295

IUPACN-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C(=O)NC2CCCC2)c2ccccc2F)cc1
InChIInChI=1S/C30H32Cl2FN3O4S/c1-20-11-14-24(15-12-20)41(39,40)36(28-10-6-5-9-27(28)33)19-29(37)35(18-22-13-16-25(31)26(32)17-22)21(2)30(38)34-23-7-3-4-8-23/h5-6,9-17,21,23H,3-4,7-8,18-19H2,1-2H3,(H,34,38)
InChIKeyRTIBJZPSWNQSHB-UHFFFAOYSA-N
MW620.57 g/mol
LogP6.11
Rot. Bonds10

About N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 132639295) has the molecular formula C30H32Cl2FN3O4S and a molecular weight of 620.57 g/mol. Its IUPAC name is N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID132639295
Molecular FormulaC30H32Cl2FN3O4S
Molecular Weight620.57 g/mol
Exact Mass619.15
IUPAC NameN-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C(=O)NC2CCCC2)c2ccccc2F)cc1
InChIInChI=1S/C30H32Cl2FN3O4S/c1-20-11-14-24(15-12-20)41(39,40)36(28-10-6-5-9-27(28)33)19-29(37)35(18-22-13-16-25(31)26(32)17-22)21(2)30(38)34-23-7-3-4-8-23/h5-6,9-17,21,23H,3-4,7-8,18-19H2,1-2H3,(H,34,38)
InChIKeyRTIBJZPSWNQSHB-UHFFFAOYSA-N
XLogP6.11
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.57
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100577615
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132641220
(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125057826
N-cyclopentyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 132645460
(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125050198
2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132635590
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100505090
(2R)-N-cyclopentyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125056204
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125059505
2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132643489
(2R)-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125097933
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132643053

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 132639295) is N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C(=O)NC2CCCC2)c2ccccc2F)cc1.
What is the InChIKey of N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is RTIBJZPSWNQSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2FN3O4S/c1-20-11-14-24(15-12-20)41(39,40)36(28-10-6-5-9-27(28)33)19-29(37)35(18-22-13-16-25(31)26(32)17-22)21(2)30(38)34-23-7-3-4-8-23/h5-6,9-17,21,23H,3-4,7-8,18-19H2,1-2H3,(H,34,38).
What are the key properties of N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 620.57 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132639295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).