2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

C36H39Cl2N3O5S — CID 133193913

IUPAC2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCOc1ccc(C)cc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)C(Cc1ccccc1)C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H39Cl2N3O5S/c1-25-19-20-33(46-5)31(21-25)41(47(44,45)27-15-10-7-11-16-27)24-34(42)40(23-28-29(37)17-12-18-30(28)38)32(35(43)39-36(2,3)4)22-26-13-8-6-9-14-26/h6-21,32H,22-24H2,1-5H3,(H,39,43)
InChIKeyOILXTHYRHHFPAV-UHFFFAOYSA-N
MW696.70 g/mol
LogP7.06
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 133193913) has the molecular formula C36H39Cl2N3O5S and a molecular weight of 696.70 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
PubChem CID133193913
Molecular FormulaC36H39Cl2N3O5S
Molecular Weight696.70 g/mol
Exact Mass695.20
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCOc1ccc(C)cc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)C(Cc1ccccc1)C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H39Cl2N3O5S/c1-25-19-20-33(46-5)31(21-25)41(47(44,45)27-15-10-7-11-16-27)24-34(42)40(23-28-29(37)17-12-18-30(28)38)32(35(43)39-36(2,3)4)22-26-13-8-6-9-14-26/h6-21,32H,22-24H2,1-5H3,(H,39,43)
InChIKeyOILXTHYRHHFPAV-UHFFFAOYSA-N
XLogP7.06
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.70
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-benzylamino]-N-tert-butyl-3-phenylpropanamide
CID 133146469
2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133148131
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125111600
2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133153895
2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133260025
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133193934
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100539280
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193908
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125103241
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133193281
(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 125086633
(2R)-N-tert-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125110137

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 133193913) is 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is COc1ccc(C)cc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)C(Cc1ccccc1)C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The InChIKey is OILXTHYRHHFPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39Cl2N3O5S/c1-25-19-20-33(46-5)31(21-25)41(47(44,45)27-15-10-7-11-16-27)24-34(42)40(23-28-29(37)17-12-18-30(28)38)32(35(43)39-36(2,3)4)22-26-13-8-6-9-14-26/h6-21,32H,22-24H2,1-5H3,(H,39,43).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 696.70 g/mol, XLogP of 7.06, 12 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]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 133193913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).