[3-cyano-4-(4-cyanophenyl)phenyl] sulfamate

C14H9N3O3S — CID 23508510

IUPAC[3-cyano-4-(4-cyanophenyl)phenyl] sulfamate
SMILESN#Cc1ccc(-c2ccc(OS(N)(=O)=O)cc2C#N)cc1
InChIInChI=1S/C14H9N3O3S/c15-8-10-1-3-11(4-2-10)14-6-5-13(7-12(14)9-16)20-21(17,18)19/h1-7H,(H2,17,18,19)
InChIKeyDEKBFJLTSJBOBP-UHFFFAOYSA-N
MW299.31 g/mol
LogP1.68
Rot. Bonds3

About [3-cyano-4-(4-cyanophenyl)phenyl] sulfamate

[3-cyano-4-(4-cyanophenyl)phenyl] sulfamate (PubChem CID 23508510) has the molecular formula C14H9N3O3S and a molecular weight of 299.31 g/mol. Its IUPAC name is [3-cyano-4-(4-cyanophenyl)phenyl] sulfamate.

Molecular Properties

Compound Name[3-cyano-4-(4-cyanophenyl)phenyl] sulfamate
PubChem CID23508510
Molecular FormulaC14H9N3O3S
Molecular Weight299.31 g/mol
Exact Mass299.04
IUPAC Name[3-cyano-4-(4-cyanophenyl)phenyl] sulfamate
SMILESN#Cc1ccc(-c2ccc(OS(N)(=O)=O)cc2C#N)cc1
InChIInChI=1S/C14H9N3O3S/c15-8-10-1-3-11(4-2-10)14-6-5-13(7-12(14)9-16)20-21(17,18)19/h1-7H,(H2,17,18,19)
InChIKeyDEKBFJLTSJBOBP-UHFFFAOYSA-N
XLogP1.68
TPSA116.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4'-Hydroxy-4-biphenylcarbonitrile
CID 140610
2'',4''-Dicyanobiphenyl-4-yl sulfamate
CID 9861093
4''-(Trifluoromethyl)-4-biphenylyl sulfamate
CID 15541181
[1,1'-Biphenyl]-4-yl sulfamate
CID 12411107
Naphthalen-2-yl sulfamate
CID 21149346
Sulfamic acid 5,6,7,8-tetrahydro-naphthalen-2-yl ester
CID 10059630
2-(4-Hydroxyphenyl)benzonitrile
CID 15541113
4-(3-Hydroxyphenyl)benzonitrile
CID 4984209
[4-(4-Cyanophenyl)phenyl] sulfamate
CID 10355971
3-Cyanophenyl sulfamate
CID 10420257
7,8-Dihydronaphthalen-2-yl sulfamate
CID 10823071
4-[6-hydroxy-3-(4-hydroxyphenyl)-1H-inden-2-yl]benzonitrile
CID 14146266

Frequently Asked Questions

What is the IUPAC name of [3-cyano-4-(4-cyanophenyl)phenyl] sulfamate?
The IUPAC name of [3-cyano-4-(4-cyanophenyl)phenyl] sulfamate (CID 23508510) is [3-cyano-4-(4-cyanophenyl)phenyl] sulfamate.
What is the SMILES notation for [3-cyano-4-(4-cyanophenyl)phenyl] sulfamate?
The canonical SMILES for [3-cyano-4-(4-cyanophenyl)phenyl] sulfamate is N#Cc1ccc(-c2ccc(OS(N)(=O)=O)cc2C#N)cc1.
What is the InChIKey of [3-cyano-4-(4-cyanophenyl)phenyl] sulfamate?
The InChIKey is DEKBFJLTSJBOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O3S/c15-8-10-1-3-11(4-2-10)14-6-5-13(7-12(14)9-16)20-21(17,18)19/h1-7H,(H2,17,18,19).
What are the key properties of [3-cyano-4-(4-cyanophenyl)phenyl] sulfamate?
[3-cyano-4-(4-cyanophenyl)phenyl] sulfamate has a molecular weight of 299.31 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-4-(4-cyanophenyl)phenyl] sulfamate is sourced from PubChem (CID 23508510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).