2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide

C29H34ClN3O5S — CID 132691535

IUPAC2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H34ClN3O5S/c1-5-17-31-29(35)22(3)32(19-23-9-8-10-24(18-23)38-4)28(34)20-33(27-12-7-6-11-26(27)30)39(36,37)25-15-13-21(2)14-16-25/h6-16,18,22H,5,17,19-20H2,1-4H3,(H,31,35)
InChIKeyKEAQWXKHJMXQDR-UHFFFAOYSA-N
MW572.13 g/mol
LogP4.80
Rot. Bonds12

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

2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide (PubChem CID 132691535) has the molecular formula C29H34ClN3O5S and a molecular weight of 572.13 g/mol. Its IUPAC name is 2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
PubChem CID132691535
Molecular FormulaC29H34ClN3O5S
Molecular Weight572.13 g/mol
Exact Mass571.19
IUPAC Name2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H34ClN3O5S/c1-5-17-31-29(35)22(3)32(19-23-9-8-10-24(18-23)38-4)28(34)20-33(27-12-7-6-11-26(27)30)39(36,37)25-15-13-21(2)14-16-25/h6-16,18,22H,5,17,19-20H2,1-4H3,(H,31,35)
InChIKeyKEAQWXKHJMXQDR-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-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylpropanamide
CID 132689330
2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylpropanamide
CID 132694402
2-[benzyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132686677
(2R)-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100521654
2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132695853
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132743903
(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125069346
(2R)-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125057913
N-ethyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132685848
(2R)-N-butyl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 100552618
(2R)-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125071055
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100602567

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide (CID 132691535) is 2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is KEAQWXKHJMXQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O5S/c1-5-17-31-29(35)22(3)32(19-23-9-8-10-24(18-23)38-4)28(34)20-33(27-12-7-6-11-26(27)30)39(36,37)25-15-13-21(2)14-16-25/h6-16,18,22H,5,17,19-20H2,1-4H3,(H,31,35).
What are the key properties of 2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide?
2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]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-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132691535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).