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

C29H33Cl2N3O5S — CID 132751771

IUPAC2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33Cl2N3O5S/c1-20(28(36)32-29(2,3)4)33(18-21-15-16-23(30)24(31)17-21)27(35)19-34(25-13-9-10-14-26(25)39-5)40(37,38)22-11-7-6-8-12-22/h6-17,20H,18-19H2,1-5H3,(H,32,36)
InChIKeyPIDOWVIJKHZWRL-UHFFFAOYSA-N
MW606.57 g/mol
LogP5.53
Rot. Bonds10

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

2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide (PubChem CID 132751771) has the molecular formula C29H33Cl2N3O5S and a molecular weight of 606.57 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
PubChem CID132751771
Molecular FormulaC29H33Cl2N3O5S
Molecular Weight606.57 g/mol
Exact Mass605.15
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33Cl2N3O5S/c1-20(28(36)32-29(2,3)4)33(18-21-15-16-23(30)24(31)17-21)27(35)19-34(25-13-9-10-14-26(25)39-5)40(37,38)22-11-7-6-8-12-22/h6-17,20H,18-19H2,1-5H3,(H,32,36)
InChIKeyPIDOWVIJKHZWRL-UHFFFAOYSA-N
XLogP5.53
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.57
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132752417
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132690369
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132738905
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125054278
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132751770
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132749091
2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132692683
(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125056934
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide
CID 132759360
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125091400
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100699426
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125069685

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide (CID 132751771) is 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide is COc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The InChIKey is PIDOWVIJKHZWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O5S/c1-20(28(36)32-29(2,3)4)33(18-21-15-16-23(30)24(31)17-21)27(35)19-34(25-13-9-10-14-26(25)39-5)40(37,38)22-11-7-6-8-12-22/h6-17,20H,18-19H2,1-5H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide has a molecular weight of 606.57 g/mol, XLogP of 5.53, 10 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-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 132751771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).