N-[1-(2,4-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide

C21H29NO2S — CID 72725447

IUPACN-[1-(2,4-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCCC(Cc1ccc(C)cc1C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C21H29NO2S/c1-7-20(13-19-9-8-14(2)10-16(19)4)22-25(23,24)21-17(5)11-15(3)12-18(21)6/h8-12,20,22H,7,13H2,1-6H3
InChIKeyBSSCIPHDXVAFCI-UHFFFAOYSA-N
MW359.54 g/mol
LogP4.53
Rot. Bonds6

About N-[1-(2,4-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide

N-[1-(2,4-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 72725447) has the molecular formula C21H29NO2S and a molecular weight of 359.54 g/mol. Its IUPAC name is N-[1-(2,4-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(2,4-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID72725447
Molecular FormulaC21H29NO2S
Molecular Weight359.54 g/mol
Exact Mass359.19
IUPAC NameN-[1-(2,4-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCCC(Cc1ccc(C)cc1C)NS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C21H29NO2S/c1-7-20(13-19-9-8-14(2)10-16(19)4)22-25(23,24)21-17(5)11-15(3)12-18(21)6/h8-12,20,22H,7,13H2,1-6H3
InChIKeyBSSCIPHDXVAFCI-UHFFFAOYSA-N
XLogP4.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[1-(2,4-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 72725447) is N-[1-(2,4-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[1-(2,4-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[1-(2,4-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide is CCC(Cc1ccc(C)cc1C)NS(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of N-[1-(2,4-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is BSSCIPHDXVAFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2S/c1-7-20(13-19-9-8-14(2)10-16(19)4)22-25(23,24)21-17(5)11-15(3)12-18(21)6/h8-12,20,22H,7,13H2,1-6H3.
What are the key properties of N-[1-(2,4-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[1-(2,4-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 359.54 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethylphenyl)butan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 72725447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).