2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide

C31H34Cl3N3O4S — CID 132643541

IUPAC2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2c(Cl)cccc2Cl)C(C)C(=O)NC2CCCC2)c2cc(Cl)ccc2C)cc1
InChIInChI=1S/C31H34Cl3N3O4S/c1-20-11-15-25(16-12-20)42(40,41)37(29-17-23(32)14-13-21(29)2)19-30(38)36(18-26-27(33)9-6-10-28(26)34)22(3)31(39)35-24-7-4-5-8-24/h6,9-17,22,24H,4-5,7-8,18-19H2,1-3H3,(H,35,39)
InChIKeyFMRUOIKIXILQGI-UHFFFAOYSA-N
MW651.06 g/mol
LogP6.94
Rot. Bonds10

About 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide

2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 132643541) has the molecular formula C31H34Cl3N3O4S and a molecular weight of 651.06 g/mol. Its IUPAC name is 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
PubChem CID132643541
Molecular FormulaC31H34Cl3N3O4S
Molecular Weight651.06 g/mol
Exact Mass649.13
IUPAC Name2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2c(Cl)cccc2Cl)C(C)C(=O)NC2CCCC2)c2cc(Cl)ccc2C)cc1
InChIInChI=1S/C31H34Cl3N3O4S/c1-20-11-15-25(16-12-20)42(40,41)37(29-17-23(32)14-13-21(29)2)19-30(38)36(18-26-27(33)9-6-10-28(26)34)22(3)31(39)35-24-7-4-5-8-24/h6,9-17,22,24H,4-5,7-8,18-19H2,1-3H3,(H,35,39)
InChIKeyFMRUOIKIXILQGI-UHFFFAOYSA-N
XLogP6.94
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.06
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133261681
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125060033
2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132644890
(2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125051320
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125100245
2-[(3-chlorophenyl)methyl-[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198446
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132642722
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 125101184
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132640860
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100583339
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide
CID 125056762
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125082486

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide (CID 132643541) is 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2c(Cl)cccc2Cl)C(C)C(=O)NC2CCCC2)c2cc(Cl)ccc2C)cc1.
What is the InChIKey of 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The InChIKey is FMRUOIKIXILQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl3N3O4S/c1-20-11-15-25(16-12-20)42(40,41)37(29-17-23(32)14-13-21(29)2)19-30(38)36(18-26-27(33)9-6-10-28(26)34)22(3)31(39)35-24-7-4-5-8-24/h6,9-17,22,24H,4-5,7-8,18-19H2,1-3H3,(H,35,39).
What are the key properties of 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide has a molecular weight of 651.06 g/mol, XLogP of 6.94, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 132643541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).