2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide

C21H27ClN2O4S — CID 132671703

IUPAC2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide
SMILESCCC(C(=O)N(C)Cc1ccc(OC)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C21H27ClN2O4S/c1-6-20(21(25)23(3)14-16-8-11-18(28-4)12-9-16)24(29(5,26)27)17-10-7-15(2)19(22)13-17/h7-13,20H,6,14H2,1-5H3
InChIKeyXUXARFWKNYUSQH-UHFFFAOYSA-N
MW438.98 g/mol
LogP3.86
Rot. Bonds8

About 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide

2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide (PubChem CID 132671703) has the molecular formula C21H27ClN2O4S and a molecular weight of 438.98 g/mol. Its IUPAC name is 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide.

Molecular Properties

Compound Name2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide
PubChem CID132671703
Molecular FormulaC21H27ClN2O4S
Molecular Weight438.98 g/mol
Exact Mass438.14
IUPAC Name2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide
SMILESCCC(C(=O)N(C)Cc1ccc(OC)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C21H27ClN2O4S/c1-6-20(21(25)23(3)14-16-8-11-18(28-4)12-9-16)24(29(5,26)27)17-10-7-15(2)19(22)13-17/h7-13,20H,6,14H2,1-5H3
InChIKeyXUXARFWKNYUSQH-UHFFFAOYSA-N
XLogP3.86
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-methylbutanamide
CID 132663427
2-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide
CID 132666260
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 132671705
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-methoxyphenyl)methyl]-N-methylbutanamide
CID 43905161
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 132670755
N-benzyl-2-(4-ethoxy-N-methylsulfonylanilino)-N-methylbutanamide
CID 132662390
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 132672686
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]butanamide
CID 133264444
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-(3-chloro-4-methylphenoxy)ethyl]butanamide
CID 133245007
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132663369
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-methoxyphenyl)butanamide
CID 132663846
N-[(4-chlorophenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-methylpropanamide
CID 43917021

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide?
The IUPAC name of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide (CID 132671703) is 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide.
What is the SMILES notation for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide?
The canonical SMILES for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide is CCC(C(=O)N(C)Cc1ccc(OC)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide?
The InChIKey is XUXARFWKNYUSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4S/c1-6-20(21(25)23(3)14-16-8-11-18(28-4)12-9-16)24(29(5,26)27)17-10-7-15(2)19(22)13-17/h7-13,20H,6,14H2,1-5H3.
What are the key properties of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide?
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide has a molecular weight of 438.98 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide is sourced from PubChem (CID 132671703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).