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

C29H33Cl2N3O5S — CID 132695973

IUPAC2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H33Cl2N3O5S/c1-4-18-32-29(36)21(3)33(19-22-8-6-7-9-27(22)31)28(35)20-34(24-12-14-25(15-13-24)39-5-2)40(37,38)26-16-10-23(30)11-17-26/h6-17,21H,4-5,18-20H2,1-3H3,(H,32,36)
InChIKeyWFPRGCGVWRXURJ-UHFFFAOYSA-N
MW606.57 g/mol
LogP5.53
Rot. Bonds13

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

2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-propylpropanamide (PubChem CID 132695973) has the molecular formula C29H33Cl2N3O5S and a molecular weight of 606.57 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-propylpropanamide
PubChem CID132695973
Molecular FormulaC29H33Cl2N3O5S
Molecular Weight606.57 g/mol
Exact Mass605.15
IUPAC Name2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H33Cl2N3O5S/c1-4-18-32-29(36)21(3)33(19-22-8-6-7-9-27(22)31)28(35)20-34(24-12-14-25(15-13-24)39-5-2)40(37,38)26-16-10-23(30)11-17-26/h6-17,21H,4-5,18-20H2,1-3H3,(H,32,36)
InChIKeyWFPRGCGVWRXURJ-UHFFFAOYSA-N
XLogP5.53
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.57
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132691710
2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132696975
2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylpropanamide
CID 132696982
N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 132757816
(2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100561332
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125061455
2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132697748
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100565582
2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-ethylbutanamide
CID 132695971
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532934
2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132689455
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125048861

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-propylpropanamide (CID 132695973) is 2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-propylpropanamide?
The InChIKey is WFPRGCGVWRXURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O5S/c1-4-18-32-29(36)21(3)33(19-22-8-6-7-9-27(22)31)28(35)20-34(24-12-14-25(15-13-24)39-5-2)40(37,38)26-16-10-23(30)11-17-26/h6-17,21H,4-5,18-20H2,1-3H3,(H,32,36).
What are the key properties of 2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-propylpropanamide?
2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-propylpropanamide has a molecular weight of 606.57 g/mol, XLogP of 5.53, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132695973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).