2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

C35H37Cl2N3O5S — CID 133193903

IUPAC2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C35H37Cl2N3O5S/c1-35(2,3)38-34(42)32(22-25-12-7-5-8-13-25)39(23-29-30(36)16-11-17-31(29)37)33(41)24-40(26-18-20-27(45-4)21-19-26)46(43,44)28-14-9-6-10-15-28/h5-21,32H,22-24H2,1-4H3,(H,38,42)
InChIKeyPWVMVSMGMVJMSF-UHFFFAOYSA-N
MW682.67 g/mol
LogP6.75
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 133193903) has the molecular formula C35H37Cl2N3O5S and a molecular weight of 682.67 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
PubChem CID133193903
Molecular FormulaC35H37Cl2N3O5S
Molecular Weight682.67 g/mol
Exact Mass681.18
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C35H37Cl2N3O5S/c1-35(2,3)38-34(42)32(22-25-12-7-5-8-13-25)39(23-29-30(36)16-11-17-31(29)37)33(41)24-40(26-18-20-27(45-4)21-19-26)46(43,44)28-14-9-6-10-15-28/h5-21,32H,22-24H2,1-4H3,(H,38,42)
InChIKeyPWVMVSMGMVJMSF-UHFFFAOYSA-N
XLogP6.75
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.67
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133194010
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193908
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132642274
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100540916
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125081762
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133194025
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100539169
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212325
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125089510
2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132645265
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133193955
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125094359

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 133193903) is 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is COc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The InChIKey is PWVMVSMGMVJMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl2N3O5S/c1-35(2,3)38-34(42)32(22-25-12-7-5-8-13-25)39(23-29-30(36)16-11-17-31(29)37)33(41)24-40(26-18-20-27(45-4)21-19-26)46(43,44)28-14-9-6-10-15-28/h5-21,32H,22-24H2,1-4H3,(H,38,42).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 682.67 g/mol, XLogP of 6.75, 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)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 133193903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).