3-chloro-4-(2,2,2-trifluoroethylsulfamoylamino)benzonitrile

C9H7ClF3N3O2S — CID 107808225

IUPAC3-chloro-4-(2,2,2-trifluoroethylsulfamoylamino)benzonitrile
SMILESN#Cc1ccc(NS(=O)(=O)NCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H7ClF3N3O2S/c10-7-3-6(4-14)1-2-8(7)16-19(17,18)15-5-9(11,12)13/h1-3,15-16H,5H2
InChIKeyLQVSNDXSESUNFJ-UHFFFAOYSA-N
MW313.69 g/mol
LogP2.02
Rot. Bonds4

About 3-chloro-4-(2,2,2-trifluoroethylsulfamoylamino)benzonitrile

3-chloro-4-(2,2,2-trifluoroethylsulfamoylamino)benzonitrile (PubChem CID 107808225) has the molecular formula C9H7ClF3N3O2S and a molecular weight of 313.69 g/mol. Its IUPAC name is 3-chloro-4-(2,2,2-trifluoroethylsulfamoylamino)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(2,2,2-trifluoroethylsulfamoylamino)benzonitrile
PubChem CID107808225
Molecular FormulaC9H7ClF3N3O2S
Molecular Weight313.69 g/mol
Exact Mass312.99
IUPAC Name3-chloro-4-(2,2,2-trifluoroethylsulfamoylamino)benzonitrile
SMILESN#Cc1ccc(NS(=O)(=O)NCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H7ClF3N3O2S/c10-7-3-6(4-14)1-2-8(7)16-19(17,18)15-5-9(11,12)13/h1-3,15-16H,5H2
InChIKeyLQVSNDXSESUNFJ-UHFFFAOYSA-N
XLogP2.02
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.69
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,2,2-trifluoroethylsulfamoylamino)benzonitrile?
The IUPAC name of 3-chloro-4-(2,2,2-trifluoroethylsulfamoylamino)benzonitrile (CID 107808225) is 3-chloro-4-(2,2,2-trifluoroethylsulfamoylamino)benzonitrile.
What is the SMILES notation for 3-chloro-4-(2,2,2-trifluoroethylsulfamoylamino)benzonitrile?
The canonical SMILES for 3-chloro-4-(2,2,2-trifluoroethylsulfamoylamino)benzonitrile is N#Cc1ccc(NS(=O)(=O)NCC(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2,2,2-trifluoroethylsulfamoylamino)benzonitrile?
The InChIKey is LQVSNDXSESUNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3N3O2S/c10-7-3-6(4-14)1-2-8(7)16-19(17,18)15-5-9(11,12)13/h1-3,15-16H,5H2.
What are the key properties of 3-chloro-4-(2,2,2-trifluoroethylsulfamoylamino)benzonitrile?
3-chloro-4-(2,2,2-trifluoroethylsulfamoylamino)benzonitrile has a molecular weight of 313.69 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2,2,2-trifluoroethylsulfamoylamino)benzonitrile is sourced from PubChem (CID 107808225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).