N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]methanesulfonamide

C12H17NO4S — CID 86870477

IUPACN-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]methanesulfonamide
SMILESCC(C)(CNS(C)(=O)=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H17NO4S/c1-12(2,7-13-18(3,14)15)9-4-5-10-11(6-9)17-8-16-10/h4-6,13H,7-8H2,1-3H3
InChIKeySKKLSLSGFBISQV-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.24
Rot. Bonds4

About N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]methanesulfonamide

N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]methanesulfonamide (PubChem CID 86870477) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]methanesulfonamide
PubChem CID86870477
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]methanesulfonamide
SMILESCC(C)(CNS(C)(=O)=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H17NO4S/c1-12(2,7-13-18(3,14)15)9-4-5-10-11(6-9)17-8-16-10/h4-6,13H,7-8H2,1-3H3
InChIKeySKKLSLSGFBISQV-UHFFFAOYSA-N
XLogP1.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 86870479
2-(1,3-benzodioxol-5-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine
CID 115261413
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 51128729
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-(methylamino)acetamide
CID 115152169
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid
CID 119183117
N-(1,3-benzodioxol-5-ylmethyl)methanesulfonamide
CID 591044
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]oxirane-2-carboxamide
CID 154880133
2-[4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]sulfamoyl]pyrazol-1-yl]acetic acid
CID 138001311
3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]propanenitrile
CID 115231332
5-(1,1-difluoroethyl)-1,3-benzodioxole
CID 116841522
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119760041
3-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]butanamide;hydrochloride
CID 119760047

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]methanesulfonamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]methanesulfonamide (CID 86870477) is N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]methanesulfonamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]methanesulfonamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]methanesulfonamide is CC(C)(CNS(C)(=O)=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]methanesulfonamide?
The InChIKey is SKKLSLSGFBISQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-12(2,7-13-18(3,14)15)9-4-5-10-11(6-9)17-8-16-10/h4-6,13H,7-8H2,1-3H3.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]methanesulfonamide?
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]methanesulfonamide has a molecular weight of 271.34 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]methanesulfonamide is sourced from PubChem (CID 86870477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).