N-(2-methylpropyl)-3-methylsulfonylbenzenesulfonamide

C11H17NO4S2 — CID 47154529

IUPACN-(2-methylpropyl)-3-methylsulfonylbenzenesulfonamide
SMILESCC(C)CNS(=O)(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C11H17NO4S2/c1-9(2)8-12-18(15,16)11-6-4-5-10(7-11)17(3,13)14/h4-7,9,12H,8H2,1-3H3
InChIKeyULEUIUFKWUVLCZ-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.02
Rot. Bonds5

About N-(2-methylpropyl)-3-methylsulfonylbenzenesulfonamide

N-(2-methylpropyl)-3-methylsulfonylbenzenesulfonamide (PubChem CID 47154529) has the molecular formula C11H17NO4S2 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-(2-methylpropyl)-3-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-3-methylsulfonylbenzenesulfonamide
PubChem CID47154529
Molecular FormulaC11H17NO4S2
Molecular Weight291.39 g/mol
Exact Mass291.06
IUPAC NameN-(2-methylpropyl)-3-methylsulfonylbenzenesulfonamide
SMILESCC(C)CNS(=O)(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C11H17NO4S2/c1-9(2)8-12-18(15,16)11-6-4-5-10(7-11)17(3,13)14/h4-7,9,12H,8H2,1-3H3
InChIKeyULEUIUFKWUVLCZ-UHFFFAOYSA-N
XLogP1.02
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(methylamino)-N-(2-methylpropyl)benzenesulfonamide
CID 119028425
N-(2-ethylhexyl)-3-methylsulfonylbenzenesulfonamide
CID 42955218
N-[(2R)-4-hydroxy-2-phenylbutyl]-3-methylsulfonylbenzenesulfonamide
CID 96542928
3-(2-methylpropylsulfamoyl)benzenecarbothioamide
CID 24692710
3-(2,3-dimethylbutylsulfamoyl)benzenesulfonyl fluoride
CID 114958375
3-methylsulfonyl-N-phenylbenzenesulfonamide
CID 6461889
N-(2-methylpropyl)-2-methylsulfonylbenzenesulfonamide
CID 86922498
N-(2-chloropropyl)-3-methylbenzenesulfonamide
CID 65033837
3-(benzenesulfonyl)-N-[(2S)-2-phenylpropyl]benzenesulfonamide
CID 11978755
3-methylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 47154675
ethane;N-hydroxy-3-methylsulfonylbenzenesulfonamide
CID 144672810
3-(2,3,3-trimethylbutylsulfamoyl)benzenesulfonyl fluoride
CID 114958447

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-3-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-(2-methylpropyl)-3-methylsulfonylbenzenesulfonamide (CID 47154529) is N-(2-methylpropyl)-3-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-(2-methylpropyl)-3-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-(2-methylpropyl)-3-methylsulfonylbenzenesulfonamide is CC(C)CNS(=O)(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-(2-methylpropyl)-3-methylsulfonylbenzenesulfonamide?
The InChIKey is ULEUIUFKWUVLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S2/c1-9(2)8-12-18(15,16)11-6-4-5-10(7-11)17(3,13)14/h4-7,9,12H,8H2,1-3H3.
What are the key properties of N-(2-methylpropyl)-3-methylsulfonylbenzenesulfonamide?
N-(2-methylpropyl)-3-methylsulfonylbenzenesulfonamide has a molecular weight of 291.39 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-3-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 47154529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).