2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide

C29H33Cl2N3O5S2 — CID 132697925

IUPAC2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)C(CC)C(=O)NC)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C29H33Cl2N3O5S2/c1-5-25(29(36)32-3)33(18-20-11-12-21(30)17-24(20)31)28(35)19-34(26-9-7-8-10-27(26)39-6-2)41(37,38)23-15-13-22(40-4)14-16-23/h7-17,25H,5-6,18-19H2,1-4H3,(H,32,36)
InChIKeyWMZFLOTVVIWTRC-UHFFFAOYSA-N
MW638.64 g/mol
LogP5.86
Rot. Bonds13

About 2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide

2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide (PubChem CID 132697925) has the molecular formula C29H33Cl2N3O5S2 and a molecular weight of 638.64 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
PubChem CID132697925
Molecular FormulaC29H33Cl2N3O5S2
Molecular Weight638.64 g/mol
Exact Mass637.12
IUPAC Name2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)C(CC)C(=O)NC)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C29H33Cl2N3O5S2/c1-5-25(29(36)32-3)33(18-20-11-12-21(30)17-24(20)31)28(35)19-34(26-9-7-8-10-27(26)39-6-2)41(37,38)23-15-13-22(40-4)14-16-23/h7-17,25H,5-6,18-19H2,1-4H3,(H,32,36)
InChIKeyWMZFLOTVVIWTRC-UHFFFAOYSA-N
XLogP5.86
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.64
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132697422
2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-methylbutanamide
CID 132694556
2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132758551
2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132697700
(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125102471
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132696767
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
CID 125066194
(2R)-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 125053292
(2R)-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
CID 125065999
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide
CID 125067025
2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132755796
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125067986

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide (CID 132697925) is 2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)C(CC)C(=O)NC)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide?
The InChIKey is WMZFLOTVVIWTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O5S2/c1-5-25(29(36)32-3)33(18-20-11-12-21(30)17-24(20)31)28(35)19-34(26-9-7-8-10-27(26)39-6-2)41(37,38)23-15-13-22(40-4)14-16-23/h7-17,25H,5-6,18-19H2,1-4H3,(H,32,36).
What are the key properties of 2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide?
2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide has a molecular weight of 638.64 g/mol, XLogP of 5.86, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132697925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).