3,4-dimethyl-N-(2-prop-2-enylsulfanylphenyl)benzenesulfonamide

C17H19NO2S2 — CID 8823884

IUPAC3,4-dimethyl-N-(2-prop-2-enylsulfanylphenyl)benzenesulfonamide
SMILESC=CCSc1ccccc1NS(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C17H19NO2S2/c1-4-11-21-17-8-6-5-7-16(17)18-22(19,20)15-10-9-13(2)14(3)12-15/h4-10,12,18H,1,11H2,2-3H3
InChIKeyJOOPUJYGLSJQFU-UHFFFAOYSA-N
MW333.48 g/mol
LogP4.38
Rot. Bonds6

About 3,4-dimethyl-N-(2-prop-2-enylsulfanylphenyl)benzenesulfonamide

3,4-dimethyl-N-(2-prop-2-enylsulfanylphenyl)benzenesulfonamide (PubChem CID 8823884) has the molecular formula C17H19NO2S2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 3,4-dimethyl-N-(2-prop-2-enylsulfanylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N-(2-prop-2-enylsulfanylphenyl)benzenesulfonamide
PubChem CID8823884
Molecular FormulaC17H19NO2S2
Molecular Weight333.48 g/mol
Exact Mass333.09
IUPAC Name3,4-dimethyl-N-(2-prop-2-enylsulfanylphenyl)benzenesulfonamide
SMILESC=CCSc1ccccc1NS(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C17H19NO2S2/c1-4-11-21-17-8-6-5-7-16(17)18-22(19,20)15-10-9-13(2)14(3)12-15/h4-10,12,18H,1,11H2,2-3H3
InChIKeyJOOPUJYGLSJQFU-UHFFFAOYSA-N
XLogP4.38
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2-prop-2-enylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 14536162
5-bromo-2-methoxy-N-(2-prop-2-enylsulfanylphenyl)benzenesulfonamide
CID 8823907
N-(2-fluorophenyl)-3,4-dimethylbenzenesulfonamide
CID 17377370
5-amino-N-(2-prop-2-enylsulfanylphenyl)-1H-pyrazole-4-sulfonamide
CID 61126088
N-[2-(chloromethyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 65030743
3,4-dimethyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide
CID 50798646
3-amino-4-methyl-N-(2-methylsulfanylphenyl)benzenesulfonamide
CID 61107273
3,4-dimethyl-N-[2-(2-phenylethynyl)phenyl]benzenesulfonamide
CID 175468998
3,4-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
CID 17444518
N-(2-hydroxy-3-methylphenyl)-3,4-dimethylbenzenesulfonamide
CID 79602574
4-cyano-3-methyl-N-(2-methylsulfanylphenyl)benzenesulfonamide
CID 106831770
N-(2-prop-2-enylsulfanylphenyl)formamide
CID 64992563

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-(2-prop-2-enylsulfanylphenyl)benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N-(2-prop-2-enylsulfanylphenyl)benzenesulfonamide (CID 8823884) is 3,4-dimethyl-N-(2-prop-2-enylsulfanylphenyl)benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N-(2-prop-2-enylsulfanylphenyl)benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N-(2-prop-2-enylsulfanylphenyl)benzenesulfonamide is C=CCSc1ccccc1NS(=O)(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 3,4-dimethyl-N-(2-prop-2-enylsulfanylphenyl)benzenesulfonamide?
The InChIKey is JOOPUJYGLSJQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S2/c1-4-11-21-17-8-6-5-7-16(17)18-22(19,20)15-10-9-13(2)14(3)12-15/h4-10,12,18H,1,11H2,2-3H3.
What are the key properties of 3,4-dimethyl-N-(2-prop-2-enylsulfanylphenyl)benzenesulfonamide?
3,4-dimethyl-N-(2-prop-2-enylsulfanylphenyl)benzenesulfonamide has a molecular weight of 333.48 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-(2-prop-2-enylsulfanylphenyl)benzenesulfonamide is sourced from PubChem (CID 8823884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).