2-(1,3-benzodioxol-5-ylsulfonyl)-3-methylbutanenitrile

C12H13NO4S — CID 117037809

IUPAC2-(1,3-benzodioxol-5-ylsulfonyl)-3-methylbutanenitrile
SMILESCC(C)C(C#N)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H13NO4S/c1-8(2)12(6-13)18(14,15)9-3-4-10-11(5-9)17-7-16-10/h3-5,8,12H,7H2,1-2H3
InChIKeyBMHRJQUTWVQYKT-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.74
Rot. Bonds3

About 2-(1,3-benzodioxol-5-ylsulfonyl)-3-methylbutanenitrile

2-(1,3-benzodioxol-5-ylsulfonyl)-3-methylbutanenitrile (PubChem CID 117037809) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylsulfonyl)-3-methylbutanenitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylsulfonyl)-3-methylbutanenitrile
PubChem CID117037809
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name2-(1,3-benzodioxol-5-ylsulfonyl)-3-methylbutanenitrile
SMILESCC(C)C(C#N)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H13NO4S/c1-8(2)12(6-13)18(14,15)9-3-4-10-11(5-9)17-7-16-10/h3-5,8,12H,7H2,1-2H3
InChIKeyBMHRJQUTWVQYKT-UHFFFAOYSA-N
XLogP1.74
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-ylsulfonyl)propanoic acid
CID 82020953
2-(1,3-benzodioxol-5-yl)-4-methylsulfonyl-3-oxopentanenitrile
CID 104519579
N-cyclopropyl-N-propan-2-yl-1,3-benzodioxole-5-sulfonamide
CID 110872894
N-(1,3-benzodioxol-5-ylsulfonylmethyl)ethanamine
CID 117036355
2-(1,3-benzodioxol-5-ylamino)-3-methylbutanenitrile
CID 82127332
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylbutan-2-amine
CID 64644677
2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile
CID 110349745
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024
4-cyano-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide
CID 9356188
N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 63224866
N-[1-(furan-2-yl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110731592
N-(2-propan-2-yloxyethyl)-1,3-benzodioxole-5-sulfonamide
CID 110602847

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylsulfonyl)-3-methylbutanenitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-ylsulfonyl)-3-methylbutanenitrile (CID 117037809) is 2-(1,3-benzodioxol-5-ylsulfonyl)-3-methylbutanenitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylsulfonyl)-3-methylbutanenitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylsulfonyl)-3-methylbutanenitrile is CC(C)C(C#N)S(=O)(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylsulfonyl)-3-methylbutanenitrile?
The InChIKey is BMHRJQUTWVQYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-8(2)12(6-13)18(14,15)9-3-4-10-11(5-9)17-7-16-10/h3-5,8,12H,7H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylsulfonyl)-3-methylbutanenitrile?
2-(1,3-benzodioxol-5-ylsulfonyl)-3-methylbutanenitrile has a molecular weight of 267.31 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylsulfonyl)-3-methylbutanenitrile is sourced from PubChem (CID 117037809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).