(4-cyanophenyl) N,N-dimethylsulfamate

C9H10N2O3S — CID 2739981

IUPAC(4-cyanophenyl) N,N-dimethylsulfamate
SMILESCN(C)S(=O)(=O)Oc1ccc(C#N)cc1
InChIInChI=1S/C9H10N2O3S/c1-11(2)15(12,13)14-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3
InChIKeyJEYKIXBOCPVDNP-UHFFFAOYSA-N
MW226.26 g/mol
LogP0.74
Rot. Bonds3

About (4-cyanophenyl) N,N-dimethylsulfamate

(4-cyanophenyl) N,N-dimethylsulfamate (PubChem CID 2739981) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is (4-cyanophenyl) N,N-dimethylsulfamate.

Molecular Properties

Compound Name(4-cyanophenyl) N,N-dimethylsulfamate
PubChem CID2739981
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC Name(4-cyanophenyl) N,N-dimethylsulfamate
SMILESCN(C)S(=O)(=O)Oc1ccc(C#N)cc1
InChIInChI=1S/C9H10N2O3S/c1-11(2)15(12,13)14-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3
InChIKeyJEYKIXBOCPVDNP-UHFFFAOYSA-N
XLogP0.74
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) N,N-dimethylsulfamate?
The IUPAC name of (4-cyanophenyl) N,N-dimethylsulfamate (CID 2739981) is (4-cyanophenyl) N,N-dimethylsulfamate.
What is the SMILES notation for (4-cyanophenyl) N,N-dimethylsulfamate?
The canonical SMILES for (4-cyanophenyl) N,N-dimethylsulfamate is CN(C)S(=O)(=O)Oc1ccc(C#N)cc1.
What is the InChIKey of (4-cyanophenyl) N,N-dimethylsulfamate?
The InChIKey is JEYKIXBOCPVDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S/c1-11(2)15(12,13)14-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3.
What are the key properties of (4-cyanophenyl) N,N-dimethylsulfamate?
(4-cyanophenyl) N,N-dimethylsulfamate has a molecular weight of 226.26 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) N,N-dimethylsulfamate is sourced from PubChem (CID 2739981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).