2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2,4,6-trimethylphenyl)butanamide

C21H27ClN2O3S — CID 132667077

IUPAC2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2,4,6-trimethylphenyl)butanamide
SMILESCCC(C(=O)Nc1c(C)cc(C)cc1C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C21H27ClN2O3S/c1-7-19(21(25)23-20-15(4)10-13(2)11-16(20)5)24(28(6,26)27)17-9-8-14(3)18(22)12-17/h8-12,19H,7H2,1-6H3,(H,23,25)
InChIKeyBUKAOJOXVGHWJC-UHFFFAOYSA-N
MW422.98 g/mol
LogP4.76
Rot. Bonds6

About 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2,4,6-trimethylphenyl)butanamide

2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2,4,6-trimethylphenyl)butanamide (PubChem CID 132667077) has the molecular formula C21H27ClN2O3S and a molecular weight of 422.98 g/mol. Its IUPAC name is 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2,4,6-trimethylphenyl)butanamide.

Molecular Properties

Compound Name2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2,4,6-trimethylphenyl)butanamide
PubChem CID132667077
Molecular FormulaC21H27ClN2O3S
Molecular Weight422.98 g/mol
Exact Mass422.14
IUPAC Name2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2,4,6-trimethylphenyl)butanamide
SMILESCCC(C(=O)Nc1c(C)cc(C)cc1C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C21H27ClN2O3S/c1-7-19(21(25)23-20-15(4)10-13(2)11-16(20)5)24(28(6,26)27)17-9-8-14(3)18(22)12-17/h8-12,19H,7H2,1-6H3,(H,23,25)
InChIKeyBUKAOJOXVGHWJC-UHFFFAOYSA-N
XLogP4.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132663369
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)butanamide
CID 132668652
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[4-(trifluoromethyl)phenyl]butanamide
CID 132674566
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2,6-dimethylphenyl)butanamide
CID 132667578
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100515628
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-methoxyphenyl)butanamide
CID 132663846
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylbutanamide
CID 132664767
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-ethoxyphenyl)butanamide
CID 132667588
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3,5-dimethylphenyl)butanamide
CID 132664337
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-phenylbutan-2-yl)butanamide
CID 132671099
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125086726
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 132671705

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2,4,6-trimethylphenyl)butanamide?
The IUPAC name of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2,4,6-trimethylphenyl)butanamide (CID 132667077) is 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2,4,6-trimethylphenyl)butanamide.
What is the SMILES notation for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2,4,6-trimethylphenyl)butanamide?
The canonical SMILES for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2,4,6-trimethylphenyl)butanamide is CCC(C(=O)Nc1c(C)cc(C)cc1C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2,4,6-trimethylphenyl)butanamide?
The InChIKey is BUKAOJOXVGHWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O3S/c1-7-19(21(25)23-20-15(4)10-13(2)11-16(20)5)24(28(6,26)27)17-9-8-14(3)18(22)12-17/h8-12,19H,7H2,1-6H3,(H,23,25).
What are the key properties of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2,4,6-trimethylphenyl)butanamide?
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2,4,6-trimethylphenyl)butanamide has a molecular weight of 422.98 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2,4,6-trimethylphenyl)butanamide is sourced from PubChem (CID 132667077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).