2-[(4-chlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide

C29H34ClN3O5S — CID 132691749

IUPAC2-[(4-chlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H34ClN3O5S/c1-5-17-31-29(35)22(3)32(19-23-11-13-24(30)14-12-23)28(34)20-33(25-7-6-8-26(18-25)38-4)39(36,37)27-15-9-21(2)10-16-27/h6-16,18,22H,5,17,19-20H2,1-4H3,(H,31,35)
InChIKeyVWXWMJOKTSIYAM-UHFFFAOYSA-N
MW572.13 g/mol
LogP4.80
Rot. Bonds12

About 2-[(4-chlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide

2-[(4-chlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide (PubChem CID 132691749) has the molecular formula C29H34ClN3O5S and a molecular weight of 572.13 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
PubChem CID132691749
Molecular FormulaC29H34ClN3O5S
Molecular Weight572.13 g/mol
Exact Mass571.19
IUPAC Name2-[(4-chlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H34ClN3O5S/c1-5-17-31-29(35)22(3)32(19-23-11-13-24(30)14-12-23)28(34)20-33(25-7-6-8-26(18-25)38-4)39(36,37)27-15-9-21(2)10-16-27/h6-16,18,22H,5,17,19-20H2,1-4H3,(H,31,35)
InChIKeyVWXWMJOKTSIYAM-UHFFFAOYSA-N
XLogP4.80
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.13
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132688094
2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132689086
(2R)-2-[(4-methoxyphenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100524491
(2R)-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125074730
2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132695853
N-butyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132743095
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100523917
(2R)-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100521654
N-ethyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132686458
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100526564
(2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100519601
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100633470

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide (CID 132691749) is 2-[(4-chlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide?
The InChIKey is VWXWMJOKTSIYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O5S/c1-5-17-31-29(35)22(3)32(19-23-11-13-24(30)14-12-23)28(34)20-33(25-7-6-8-26(18-25)38-4)39(36,37)27-15-9-21(2)10-16-27/h6-16,18,22H,5,17,19-20H2,1-4H3,(H,31,35).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide?
2-[(4-chlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide has a molecular weight of 572.13 g/mol, XLogP of 4.80, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132691749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).