2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide

C21H27ClN2O5S — CID 46769313

IUPAC2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide
SMILESCOc1ccc(CN(C)C(=O)C(C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1OC
InChIInChI=1S/C21H27ClN2O5S/c1-14-7-9-17(22)12-18(14)24(30(6,26)27)15(2)21(25)23(3)13-16-8-10-19(28-4)20(11-16)29-5/h7-12,15H,13H2,1-6H3
InChIKeyWDRWWKDUDWAWJJ-UHFFFAOYSA-N
MW454.98 g/mol
LogP3.48
Rot. Bonds8

About 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide

2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide (PubChem CID 46769313) has the molecular formula C21H27ClN2O5S and a molecular weight of 454.98 g/mol. Its IUPAC name is 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide
PubChem CID46769313
Molecular FormulaC21H27ClN2O5S
Molecular Weight454.98 g/mol
Exact Mass454.13
IUPAC Name2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide
SMILESCOc1ccc(CN(C)C(=O)C(C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1OC
InChIInChI=1S/C21H27ClN2O5S/c1-14-7-9-17(22)12-18(14)24(30(6,26)27)15(2)21(25)23(3)13-16-8-10-19(28-4)20(11-16)29-5/h7-12,15H,13H2,1-6H3
InChIKeyWDRWWKDUDWAWJJ-UHFFFAOYSA-N
XLogP3.48
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide
CID 43885933
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide
CID 99955289
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide
CID 28636215
N-[(4-chlorophenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide
CID 43917021
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-methylsulfonylanilino)-N-methylpropanamide
CID 43907861
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 132670755
(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanamide
CID 41466614
(2R)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2-methoxyphenyl)methyl]-N-methylpropanamide
CID 28631757
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide
CID 92676323
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 46764440
N-[(3,4-dimethoxyphenyl)methyl]-N,2-dimethylpropanamide
CID 60628303
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]propanamide
CID 132671749

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide?
The IUPAC name of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide (CID 46769313) is 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide?
The canonical SMILES for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide is COc1ccc(CN(C)C(=O)C(C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1OC.
What is the InChIKey of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide?
The InChIKey is WDRWWKDUDWAWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O5S/c1-14-7-9-17(22)12-18(14)24(30(6,26)27)15(2)21(25)23(3)13-16-8-10-19(28-4)20(11-16)29-5/h7-12,15H,13H2,1-6H3.
What are the key properties of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide?
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide has a molecular weight of 454.98 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 46769313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).