2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide

C27H29Cl2N3O4S — CID 132629073

IUPAC2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H29Cl2N3O4S/c1-4-30-27(34)20(3)31(17-21-6-5-7-23(29)16-21)26(33)18-32(24-12-8-19(2)9-13-24)37(35,36)25-14-10-22(28)11-15-25/h5-16,20H,4,17-18H2,1-3H3,(H,30,34)
InChIKeyNWLFJZIPQRRHAO-UHFFFAOYSA-N
MW562.52 g/mol
LogP5.05
Rot. Bonds10

About 2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide

2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide (PubChem CID 132629073) has the molecular formula C27H29Cl2N3O4S and a molecular weight of 562.52 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide
PubChem CID132629073
Molecular FormulaC27H29Cl2N3O4S
Molecular Weight562.52 g/mol
Exact Mass561.13
IUPAC Name2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H29Cl2N3O4S/c1-4-30-27(34)20(3)31(17-21-6-5-7-23(29)16-21)26(33)18-32(24-12-8-19(2)9-13-24)37(35,36)25-14-10-22(28)11-15-25/h5-16,20H,4,17-18H2,1-3H3,(H,30,34)
InChIKeyNWLFJZIPQRRHAO-UHFFFAOYSA-N
XLogP5.05
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.52
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132686560
N-butan-2-yl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 133225651
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132695013
2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132625593
N-ethyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 132687871
2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132637109
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132641749
2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132688955
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132684211
2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132628296
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133204862
(2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125079642

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide (CID 132629073) is 2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide?
The InChIKey is NWLFJZIPQRRHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O4S/c1-4-30-27(34)20(3)31(17-21-6-5-7-23(29)16-21)26(33)18-32(24-12-8-19(2)9-13-24)37(35,36)25-14-10-22(28)11-15-25/h5-16,20H,4,17-18H2,1-3H3,(H,30,34).
What are the key properties of 2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide?
2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide has a molecular weight of 562.52 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132629073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).