2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1,1-dicarbonitrile

C18H13BrN2O2S — CID 102569683

IUPAC2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1,1-dicarbonitrile
SMILESCc1ccc(S(=O)(=O)C2C(c3ccc(Br)cc3)C2(C#N)C#N)cc1
InChIInChI=1S/C18H13BrN2O2S/c1-12-2-8-15(9-3-12)24(22,23)17-16(18(17,10-20)11-21)13-4-6-14(19)7-5-13/h2-9,16-17H,1H3
InChIKeyWUCZMSOSZNYGBQ-UHFFFAOYSA-N
MW401.29 g/mol
LogP3.73
Rot. Bonds3

About 2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1,1-dicarbonitrile

2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1,1-dicarbonitrile (PubChem CID 102569683) has the molecular formula C18H13BrN2O2S and a molecular weight of 401.29 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1,1-dicarbonitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1,1-dicarbonitrile
PubChem CID102569683
Molecular FormulaC18H13BrN2O2S
Molecular Weight401.29 g/mol
Exact Mass399.99
IUPAC Name2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1,1-dicarbonitrile
SMILESCc1ccc(S(=O)(=O)C2C(c3ccc(Br)cc3)C2(C#N)C#N)cc1
InChIInChI=1S/C18H13BrN2O2S/c1-12-2-8-15(9-3-12)24(22,23)17-16(18(17,10-20)11-21)13-4-6-14(19)7-5-13/h2-9,16-17H,1H3
InChIKeyWUCZMSOSZNYGBQ-UHFFFAOYSA-N
XLogP3.73
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,3R)-1-amino-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124746294
1-amino-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570302
(1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-bromophenyl)cyclopropane-1-carbonitrile
CID 124746081
1-(hydroxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570046
(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124748209
2-(4-bromophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine
CID 102569710
1-(methoxymethyl)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570090
ethyl (1R,2S,3R)-1-amino-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124857715
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-cyanocyclopropane-1-carboxylate
CID 124747878
(1S,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 124859095
(1R,2S,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)cyclopropane-1-carbonitrile
CID 124748116
2-(4-chlorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 102570186

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1,1-dicarbonitrile?
The IUPAC name of 2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1,1-dicarbonitrile (CID 102569683) is 2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1,1-dicarbonitrile.
What is the SMILES notation for 2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1,1-dicarbonitrile?
The canonical SMILES for 2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1,1-dicarbonitrile is Cc1ccc(S(=O)(=O)C2C(c3ccc(Br)cc3)C2(C#N)C#N)cc1.
What is the InChIKey of 2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1,1-dicarbonitrile?
The InChIKey is WUCZMSOSZNYGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O2S/c1-12-2-8-15(9-3-12)24(22,23)17-16(18(17,10-20)11-21)13-4-6-14(19)7-5-13/h2-9,16-17H,1H3.
What are the key properties of 2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1,1-dicarbonitrile?
2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1,1-dicarbonitrile has a molecular weight of 401.29 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1,1-dicarbonitrile is sourced from PubChem (CID 102569683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).