2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide

C34H35Cl2N3O5S — CID 132645243

IUPAC2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H35Cl2N3O5S/c1-4-37-34(41)31(20-25-11-7-5-8-12-25)38(22-26-16-17-27(35)21-29(26)36)33(40)23-39(30-19-24(2)15-18-32(30)44-3)45(42,43)28-13-9-6-10-14-28/h5-19,21,31H,4,20,22-23H2,1-3H3,(H,37,41)
InChIKeySCXYIEOGSCZXND-UHFFFAOYSA-N
MW668.64 g/mol
LogP6.28
Rot. Bonds13

About 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132645243) has the molecular formula C34H35Cl2N3O5S and a molecular weight of 668.64 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132645243
Molecular FormulaC34H35Cl2N3O5S
Molecular Weight668.64 g/mol
Exact Mass667.17
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H35Cl2N3O5S/c1-4-37-34(41)31(20-25-11-7-5-8-12-25)38(22-26-16-17-27(35)21-29(26)36)33(40)23-39(30-19-24(2)15-18-32(30)44-3)45(42,43)28-13-9-6-10-14-28/h5-19,21,31H,4,20,22-23H2,1-3H3,(H,37,41)
InChIKeySCXYIEOGSCZXND-UHFFFAOYSA-N
XLogP6.28
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.64
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132643974
2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132646959
2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259344
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173624
2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132638019
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-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132645245
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100684921
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132645580
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100682060
2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132646321
2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132645382

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (CID 132645243) is 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The InChIKey is SCXYIEOGSCZXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35Cl2N3O5S/c1-4-37-34(41)31(20-25-11-7-5-8-12-25)38(22-26-16-17-27(35)21-29(26)36)33(40)23-39(30-19-24(2)15-18-32(30)44-3)45(42,43)28-13-9-6-10-14-28/h5-19,21,31H,4,20,22-23H2,1-3H3,(H,37,41).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 668.64 g/mol, XLogP of 6.28, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132645243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).