N-(2-bromoprop-2-enylsulfinyl)-4-methylbenzenesulfonamide

C10H12BrNO3S2 — CID 5256430

IUPACN-(2-bromoprop-2-enylsulfinyl)-4-methylbenzenesulfonamide
SMILESC=C(Br)CS(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C10H12BrNO3S2/c1-8-3-5-10(6-4-8)17(14,15)12-16(13)7-9(2)11/h3-6,12H,2,7H2,1H3
InChIKeyNIIAQTJOUPZAPT-UHFFFAOYSA-N
MW338.25 g/mol
LogP1.85
Rot. Bonds5

About N-(2-bromoprop-2-enylsulfinyl)-4-methylbenzenesulfonamide

N-(2-bromoprop-2-enylsulfinyl)-4-methylbenzenesulfonamide (PubChem CID 5256430) has the molecular formula C10H12BrNO3S2 and a molecular weight of 338.25 g/mol. Its IUPAC name is N-(2-bromoprop-2-enylsulfinyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromoprop-2-enylsulfinyl)-4-methylbenzenesulfonamide
PubChem CID5256430
Molecular FormulaC10H12BrNO3S2
Molecular Weight338.25 g/mol
Exact Mass336.94
IUPAC NameN-(2-bromoprop-2-enylsulfinyl)-4-methylbenzenesulfonamide
SMILESC=C(Br)CS(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C10H12BrNO3S2/c1-8-3-5-10(6-4-8)17(14,15)12-16(13)7-9(2)11/h3-6,12H,2,7H2,1H3
InChIKeyNIIAQTJOUPZAPT-UHFFFAOYSA-N
XLogP1.85
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-4-(sulfinosulfamoyl)benzene
CID 57311517
1-methyl-4-(sulfinatosulfamoyl)benzene
CID 57311516
4-methyl-N-[methyl(propan-2-ylidene)-λ4-sulfanyl]benzenesulfonamide
CID 123730201
4-methyl-N-[(E)-3-phenylbut-2-enyl]sulfinylbenzenesulfonamide
CID 12614365
N-(2-fluoroprop-2-enyl)-4-methylbenzenesulfonamide
CID 16723470
1-(1-bromoethenylsulfonyl)-4-methylbenzene
CID 13203013
N-(bromomethyl)-4-methylbenzenesulfonamide
CID 20609777
N-(2-bromoprop-2-enyl)-N,4-dimethylbenzenesulfonamide
CID 121219829
N-(hydroxymethyl)-4-methylbenzenesulfonamide;methane
CID 161281270
4-methyl-N-oxidobenzenesulfonamide
CID 141387140
N-[(3E)-3-bromo-5,6-dimethylhepta-1,3-dien-2-yl]-4-methylbenzenesulfonamide
CID 170049015
1-(4-methylphenyl)sulfonylethenamine
CID 57364782

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoprop-2-enylsulfinyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(2-bromoprop-2-enylsulfinyl)-4-methylbenzenesulfonamide (CID 5256430) is N-(2-bromoprop-2-enylsulfinyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-bromoprop-2-enylsulfinyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2-bromoprop-2-enylsulfinyl)-4-methylbenzenesulfonamide is C=C(Br)CS(=O)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(2-bromoprop-2-enylsulfinyl)-4-methylbenzenesulfonamide?
The InChIKey is NIIAQTJOUPZAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3S2/c1-8-3-5-10(6-4-8)17(14,15)12-16(13)7-9(2)11/h3-6,12H,2,7H2,1H3.
What are the key properties of N-(2-bromoprop-2-enylsulfinyl)-4-methylbenzenesulfonamide?
N-(2-bromoprop-2-enylsulfinyl)-4-methylbenzenesulfonamide has a molecular weight of 338.25 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoprop-2-enylsulfinyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 5256430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).