2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C35H37Cl2N3O6S — CID 133151111

IUPAC2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCOc1ccc(OC)c(N(CC(=O)N(Cc2c(Cl)cccc2Cl)C(Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C35H37Cl2N3O6S/c1-24(2)38-35(42)32(20-25-12-7-5-8-13-25)39(22-28-29(36)16-11-17-30(28)37)34(41)23-40(47(43,44)27-14-9-6-10-15-27)31-21-26(45-3)18-19-33(31)46-4/h5-19,21,24,32H,20,22-23H2,1-4H3,(H,38,42)
InChIKeyDGHVHSIZDHVZIO-UHFFFAOYSA-N
MW698.67 g/mol
LogP6.37
Rot. Bonds14

About 2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133151111) has the molecular formula C35H37Cl2N3O6S and a molecular weight of 698.67 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID133151111
Molecular FormulaC35H37Cl2N3O6S
Molecular Weight698.67 g/mol
Exact Mass697.18
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCOc1ccc(OC)c(N(CC(=O)N(Cc2c(Cl)cccc2Cl)C(Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C35H37Cl2N3O6S/c1-24(2)38-35(42)32(20-25-12-7-5-8-13-25)39(22-28-29(36)16-11-17-30(28)37)34(41)23-40(47(43,44)27-14-9-6-10-15-27)31-21-26(45-3)18-19-33(31)46-4/h5-19,21,24,32H,20,22-23H2,1-4H3,(H,38,42)
InChIKeyDGHVHSIZDHVZIO-UHFFFAOYSA-N
XLogP6.37
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.67
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100541067
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)-2,5-dimethoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133251632
N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133260064
2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212328
(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 125092456
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100540916
2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133260025
2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192089
2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195297
(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125076209
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100542214

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133151111) is 2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is COc1ccc(OC)c(N(CC(=O)N(Cc2c(Cl)cccc2Cl)C(Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is DGHVHSIZDHVZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl2N3O6S/c1-24(2)38-35(42)32(20-25-12-7-5-8-13-25)39(22-28-29(36)16-11-17-30(28)37)34(41)23-40(47(43,44)27-14-9-6-10-15-27)31-21-26(45-3)18-19-33(31)46-4/h5-19,21,24,32H,20,22-23H2,1-4H3,(H,38,42).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 698.67 g/mol, XLogP of 6.37, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133151111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).