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

C29H33Cl2N3O5S — CID 132695971

IUPAC2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H33Cl2N3O5S/c1-4-27(29(36)32-5-2)33(19-21-9-7-8-10-26(21)31)28(35)20-34(23-13-15-24(16-14-23)39-6-3)40(37,38)25-17-11-22(30)12-18-25/h7-18,27H,4-6,19-20H2,1-3H3,(H,32,36)
InChIKeyLCVCFPIBFCBOGV-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-ethylbutanamide

2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-ethylbutanamide (PubChem CID 132695971) 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-ethylbutanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-ethylbutanamide
PubChem CID132695971
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-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H33Cl2N3O5S/c1-4-27(29(36)32-5-2)33(19-21-9-7-8-10-26(21)31)28(35)20-34(23-13-15-24(16-14-23)39-6-3)40(37,38)25-17-11-22(30)12-18-25/h7-18,27H,4-6,19-20H2,1-3H3,(H,32,36)
InChIKeyLCVCFPIBFCBOGV-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-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132691681
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 125050001
2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132681569
(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-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132750179
2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132641364
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 125082212
2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132753394
2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132695973
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide
CID 125065946
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132750435
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100586725

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-ethylbutanamide (CID 132695971) is 2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)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-ethylbutanamide?
The InChIKey is LCVCFPIBFCBOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O5S/c1-4-27(29(36)32-5-2)33(19-21-9-7-8-10-26(21)31)28(35)20-34(23-13-15-24(16-14-23)39-6-3)40(37,38)25-17-11-22(30)12-18-25/h7-18,27H,4-6,19-20H2,1-3H3,(H,32,36).
What are the key properties of 2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-ethylbutanamide?
2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-ethylbutanamide 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-ethylbutanamide is sourced from PubChem (CID 132695971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).