2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide

C29H32Cl3N3O5S — CID 132698040

IUPAC2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H32Cl3N3O5S/c1-4-16-33-29(37)20(3)34(18-21-10-15-24(31)25(32)17-21)28(36)19-35(26-8-6-7-9-27(26)40-5-2)41(38,39)23-13-11-22(30)12-14-23/h6-15,17,20H,4-5,16,18-19H2,1-3H3,(H,33,37)
InChIKeyIFWRJQXZYHLZEQ-UHFFFAOYSA-N
MW641.02 g/mol
LogP6.18
Rot. Bonds13

About 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide

2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 132698040) has the molecular formula C29H32Cl3N3O5S and a molecular weight of 641.02 g/mol. Its IUPAC name is 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
PubChem CID132698040
Molecular FormulaC29H32Cl3N3O5S
Molecular Weight641.02 g/mol
Exact Mass639.11
IUPAC Name2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H32Cl3N3O5S/c1-4-16-33-29(37)20(3)34(18-21-10-15-24(31)25(32)17-21)28(36)19-35(26-8-6-7-9-27(26)40-5-2)41(38,39)23-13-11-22(30)12-14-23/h6-15,17,20H,4-5,16,18-19H2,1-3H3,(H,33,37)
InChIKeyIFWRJQXZYHLZEQ-UHFFFAOYSA-N
XLogP6.18
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.02
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100504149
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100593317
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125059505
2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132697128
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132697618
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132697633
N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132750316
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100585056
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125064021
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100504033
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100505090
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132693508

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide (CID 132698040) is 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is IFWRJQXZYHLZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl3N3O5S/c1-4-16-33-29(37)20(3)34(18-21-10-15-24(31)25(32)17-21)28(36)19-35(26-8-6-7-9-27(26)40-5-2)41(38,39)23-13-11-22(30)12-14-23/h6-15,17,20H,4-5,16,18-19H2,1-3H3,(H,33,37).
What are the key properties of 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide?
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 641.02 g/mol, XLogP of 6.18, 13 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-2-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132698040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).