3-bromo-4-cyclopropylsulfonylbenzonitrile

C10H8BrNO2S — CID 117460728

IUPAC3-bromo-4-cyclopropylsulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)C2CC2)c(Br)c1
InChIInChI=1S/C10H8BrNO2S/c11-9-5-7(6-12)1-4-10(9)15(13,14)8-2-3-8/h1,4-5,8H,2-3H2
InChIKeyAKTQQSYDXSSNDM-UHFFFAOYSA-N
MW286.15 g/mol
LogP2.26
Rot. Bonds2

About 3-bromo-4-cyclopropylsulfonylbenzonitrile

3-bromo-4-cyclopropylsulfonylbenzonitrile (PubChem CID 117460728) has the molecular formula C10H8BrNO2S and a molecular weight of 286.15 g/mol. Its IUPAC name is 3-bromo-4-cyclopropylsulfonylbenzonitrile.

Molecular Properties

Compound Name3-bromo-4-cyclopropylsulfonylbenzonitrile
PubChem CID117460728
Molecular FormulaC10H8BrNO2S
Molecular Weight286.15 g/mol
Exact Mass284.95
IUPAC Name3-bromo-4-cyclopropylsulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)C2CC2)c(Br)c1
InChIInChI=1S/C10H8BrNO2S/c11-9-5-7(6-12)1-4-10(9)15(13,14)8-2-3-8/h1,4-5,8H,2-3H2
InChIKeyAKTQQSYDXSSNDM-UHFFFAOYSA-N
XLogP2.26
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.15
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bromo-4-cyanophenyl)cyclopentanesulfonamide
CID 103580550
2-(3-bromo-4-cyclopropylsulfonylphenyl)ethanamine
CID 117489402
N-(2-bromo-4-cyanophenyl)-1-cyclopropylmethanesulfonamide
CID 107796761
1-bromo-2-cyclopropylsulfonyl-4-nitrobenzene
CID 167436707
3-bromo-4-iodobenzonitrile
CID 26598355
4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 106997230
2-amino-4-cyano-N-(2,6-dibromophenyl)benzenesulfonamide
CID 107596269
2-(3-chloro-4-cyclopropylsulfonylphenyl)acetonitrile
CID 84805047
2,4-dibromo-N-(4-cyanophenyl)benzenesulfonamide
CID 47257475
N-(2-chloro-4-cyanophenyl)cyclopropanesulfonamide
CID 104693388
3-bromo-4-formylbenzonitrile
CID 20510518
4-(aminomethyl)-3-bromobenzonitrile
CID 82673286

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-cyclopropylsulfonylbenzonitrile?
The IUPAC name of 3-bromo-4-cyclopropylsulfonylbenzonitrile (CID 117460728) is 3-bromo-4-cyclopropylsulfonylbenzonitrile.
What is the SMILES notation for 3-bromo-4-cyclopropylsulfonylbenzonitrile?
The canonical SMILES for 3-bromo-4-cyclopropylsulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)C2CC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-cyclopropylsulfonylbenzonitrile?
The InChIKey is AKTQQSYDXSSNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2S/c11-9-5-7(6-12)1-4-10(9)15(13,14)8-2-3-8/h1,4-5,8H,2-3H2.
What are the key properties of 3-bromo-4-cyclopropylsulfonylbenzonitrile?
3-bromo-4-cyclopropylsulfonylbenzonitrile has a molecular weight of 286.15 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-cyclopropylsulfonylbenzonitrile is sourced from PubChem (CID 117460728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).