2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

C29H32Cl3N3O4S — CID 132697236

IUPAC2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C(=O)NC(C)C)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C29H32Cl3N3O4S/c1-18(2)33-29(37)21(5)34(16-22-11-14-25(31)26(32)15-22)28(36)17-35(27-8-6-7-24(30)20(27)4)40(38,39)23-12-9-19(3)10-13-23/h6-15,18,21H,16-17H2,1-5H3,(H,33,37)
InChIKeyLMEHTSSCYIKYJH-UHFFFAOYSA-N
MW625.02 g/mol
LogP6.40
Rot. Bonds10

About 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 132697236) has the molecular formula C29H32Cl3N3O4S and a molecular weight of 625.02 g/mol. Its IUPAC name is 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID132697236
Molecular FormulaC29H32Cl3N3O4S
Molecular Weight625.02 g/mol
Exact Mass623.12
IUPAC Name2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C(=O)NC(C)C)c2cccc(Cl)c2C)cc1
InChIInChI=1S/C29H32Cl3N3O4S/c1-18(2)33-29(37)21(5)34(16-22-11-14-25(31)26(32)15-22)28(36)17-35(27-8-6-7-24(30)20(27)4)40(38,39)23-12-9-19(3)10-13-23/h6-15,18,21H,16-17H2,1-5H3,(H,33,37)
InChIKeyLMEHTSSCYIKYJH-UHFFFAOYSA-N
XLogP6.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.02
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125050543
2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132695749
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125048332
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 125083294
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100504395
(2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100591930
2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132698155
(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125055095
2-[(3-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 133201432
N-cyclopentyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 132645460
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100569855
(2S)-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100660956

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 132697236) is 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C(=O)NC(C)C)c2cccc(Cl)c2C)cc1.
What is the InChIKey of 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is LMEHTSSCYIKYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl3N3O4S/c1-18(2)33-29(37)21(5)34(16-22-11-14-25(31)26(32)15-22)28(36)17-35(27-8-6-7-24(30)20(27)4)40(38,39)23-12-9-19(3)10-13-23/h6-15,18,21H,16-17H2,1-5H3,(H,33,37).
What are the key properties of 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 625.02 g/mol, XLogP of 6.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 132697236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).