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

C33H34ClN3O5S — CID 132639197

IUPAC2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H34ClN3O5S/c1-24-9-7-13-28(19-24)37(43(40,41)30-17-15-27(34)16-18-30)23-32(38)36(22-26-12-8-14-29(20-26)42-3)31(33(39)35-2)21-25-10-5-4-6-11-25/h4-20,31H,21-23H2,1-3H3,(H,35,39)
InChIKeyRJWRNNKRDYAZNA-UHFFFAOYSA-N
MW620.17 g/mol
LogP5.24
Rot. Bonds12

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

2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132639197) has the molecular formula C33H34ClN3O5S and a molecular weight of 620.17 g/mol. Its IUPAC name is 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132639197
Molecular FormulaC33H34ClN3O5S
Molecular Weight620.17 g/mol
Exact Mass619.19
IUPAC Name2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H34ClN3O5S/c1-24-9-7-13-28(19-24)37(43(40,41)30-17-15-27(34)16-18-30)23-32(38)36(22-26-12-8-14-29(20-26)42-3)31(33(39)35-2)21-25-10-5-4-6-11-25/h4-20,31H,21-23H2,1-3H3,(H,35,39)
InChIKeyRJWRNNKRDYAZNA-UHFFFAOYSA-N
XLogP5.24
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.17
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125091206
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100675211
(2S)-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100679000
2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132632960
(2R)-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100678490
(2R)-2-[(3-methoxyphenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125112988
2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132638274
2-[(4-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132636703
(2R)-2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100687566
(2S)-2-[(3-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100702507
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132689472
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132640933

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 132639197) is 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is RJWRNNKRDYAZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN3O5S/c1-24-9-7-13-28(19-24)37(43(40,41)30-17-15-27(34)16-18-30)23-32(38)36(22-26-12-8-14-29(20-26)42-3)31(33(39)35-2)21-25-10-5-4-6-11-25/h4-20,31H,21-23H2,1-3H3,(H,35,39).
What are the key properties of 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 620.17 g/mol, XLogP of 5.24, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132639197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).