2,5-dimethyl-N-(4-phenylbutan-2-yl)benzenesulfonamide

C18H23NO2S — CID 4788453

IUPAC2,5-dimethyl-N-(4-phenylbutan-2-yl)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NC(C)CCc2ccccc2)c1
InChIInChI=1S/C18H23NO2S/c1-14-9-10-15(2)18(13-14)22(20,21)19-16(3)11-12-17-7-5-4-6-8-17/h4-10,13,16,19H,11-12H2,1-3H3
InChIKeyJXBJDLVFOFOBRE-UHFFFAOYSA-N
MW317.45 g/mol
LogP3.60
Rot. Bonds6

About 2,5-dimethyl-N-(4-phenylbutan-2-yl)benzenesulfonamide

2,5-dimethyl-N-(4-phenylbutan-2-yl)benzenesulfonamide (PubChem CID 4788453) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is 2,5-dimethyl-N-(4-phenylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethyl-N-(4-phenylbutan-2-yl)benzenesulfonamide
PubChem CID4788453
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Name2,5-dimethyl-N-(4-phenylbutan-2-yl)benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NC(C)CCc2ccccc2)c1
InChIInChI=1S/C18H23NO2S/c1-14-9-10-15(2)18(13-14)22(20,21)19-16(3)11-12-17-7-5-4-6-8-17/h4-10,13,16,19H,11-12H2,1-3H3
InChIKeyJXBJDLVFOFOBRE-UHFFFAOYSA-N
XLogP3.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-(4-phenylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 2,5-dimethyl-N-(4-phenylbutan-2-yl)benzenesulfonamide (CID 4788453) is 2,5-dimethyl-N-(4-phenylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2,5-dimethyl-N-(4-phenylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 2,5-dimethyl-N-(4-phenylbutan-2-yl)benzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NC(C)CCc2ccccc2)c1.
What is the InChIKey of 2,5-dimethyl-N-(4-phenylbutan-2-yl)benzenesulfonamide?
The InChIKey is JXBJDLVFOFOBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-14-9-10-15(2)18(13-14)22(20,21)19-16(3)11-12-17-7-5-4-6-8-17/h4-10,13,16,19H,11-12H2,1-3H3.
What are the key properties of 2,5-dimethyl-N-(4-phenylbutan-2-yl)benzenesulfonamide?
2,5-dimethyl-N-(4-phenylbutan-2-yl)benzenesulfonamide has a molecular weight of 317.45 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-(4-phenylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 4788453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).