2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide

C34H35Cl2N3O6S — CID 132646321

IUPAC2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H35Cl2N3O6S/c1-23-10-15-28(16-11-23)46(42,43)39(30-20-27(44-3)14-17-32(30)45-4)22-33(40)38(21-25-12-13-26(35)19-29(25)36)31(34(41)37-2)18-24-8-6-5-7-9-24/h5-17,19-20,31H,18,21-22H2,1-4H3,(H,37,41)
InChIKeyBNGAFLHRLUESHW-UHFFFAOYSA-N
MW684.64 g/mol
LogP5.90
Rot. Bonds13

About 2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide

2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132646321) has the molecular formula C34H35Cl2N3O6S and a molecular weight of 684.64 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132646321
Molecular FormulaC34H35Cl2N3O6S
Molecular Weight684.64 g/mol
Exact Mass683.16
IUPAC Name2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H35Cl2N3O6S/c1-23-10-15-28(16-11-23)46(42,43)39(30-20-27(44-3)14-17-32(30)45-4)22-33(40)38(21-25-12-13-26(35)19-29(25)36)31(34(41)37-2)18-24-8-6-5-7-9-24/h5-17,19-20,31H,18,21-22H2,1-4H3,(H,37,41)
InChIKeyBNGAFLHRLUESHW-UHFFFAOYSA-N
XLogP5.90
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.64
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132645382
(2R)-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100693843
2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132646959
2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132645383
(2S)-2-[benzyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100658061
(2R)-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100694016
2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132640532
(2S)-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100684999
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100683905
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133193281
2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132645577
2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132645243

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 132646321) is 2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is BNGAFLHRLUESHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35Cl2N3O6S/c1-23-10-15-28(16-11-23)46(42,43)39(30-20-27(44-3)14-17-32(30)45-4)22-33(40)38(21-25-12-13-26(35)19-29(25)36)31(34(41)37-2)18-24-8-6-5-7-9-24/h5-17,19-20,31H,18,21-22H2,1-4H3,(H,37,41).
What are the key properties of 2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?
2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 684.64 g/mol, XLogP of 5.90, 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-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132646321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).