(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide

C29H33Cl2N3O5S2 — CID 125065976

IUPAC(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](CC)C(=O)NC)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C29H33Cl2N3O5S2/c1-5-27(29(36)32-3)33(18-24-25(30)8-7-9-26(24)31)28(35)19-34(20-10-12-21(13-11-20)39-6-2)41(37,38)23-16-14-22(40-4)15-17-23/h7-17,27H,5-6,18-19H2,1-4H3,(H,32,36)/t27-/m1/s1
InChIKeyBCYKAILGVDWWLZ-HHHXNRCGSA-N
MW638.64 g/mol
LogP5.86
Rot. Bonds13

About (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide

(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide (PubChem CID 125065976) has the molecular formula C29H33Cl2N3O5S2 and a molecular weight of 638.64 g/mol. Its IUPAC name is (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
PubChem CID125065976
Molecular FormulaC29H33Cl2N3O5S2
Molecular Weight638.64 g/mol
Exact Mass637.12
IUPAC Name(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](CC)C(=O)NC)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C29H33Cl2N3O5S2/c1-5-27(29(36)32-3)33(18-24-25(30)8-7-9-26(24)31)28(35)19-34(20-10-12-21(13-11-20)39-6-2)41(37,38)23-16-14-22(40-4)15-17-23/h7-17,27H,5-6,18-19H2,1-4H3,(H,32,36)/t27-/m1/s1
InChIKeyBCYKAILGVDWWLZ-HHHXNRCGSA-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

Analyze (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125058238
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125110139
(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125110138
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 125082212
2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132756287
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100599853
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 125054451
(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-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132757183
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132696999
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100599983
2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132756163

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide?
The IUPAC name of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide (CID 125065976) is (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide.
What is the SMILES notation for (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide?
The canonical SMILES for (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide is CCOc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](CC)C(=O)NC)S(=O)(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide?
The InChIKey is BCYKAILGVDWWLZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H33Cl2N3O5S2/c1-5-27(29(36)32-3)33(18-24-25(30)8-7-9-26(24)31)28(35)19-34(20-10-12-21(13-11-20)39-6-2)41(37,38)23-16-14-22(40-4)15-17-23/h7-17,27H,5-6,18-19H2,1-4H3,(H,32,36)/t27-/m1/s1.
What are the key properties of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide?
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-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 (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide is sourced from PubChem (CID 125065976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).