N-(2-chloro-5-cyanophenyl)sulfonyl-2,2,2-trifluoroacetamide

C9H4ClF3N2O3S — CID 23525847

IUPACN-(2-chloro-5-cyanophenyl)sulfonyl-2,2,2-trifluoroacetamide
SMILESN#Cc1ccc(Cl)c(S(=O)(=O)NC(=O)C(F)(F)F)c1
InChIInChI=1S/C9H4ClF3N2O3S/c10-6-2-1-5(4-14)3-7(6)19(17,18)15-8(16)9(11,12)13/h1-3H,(H,15,16)
InChIKeyBJLKUBTZKHJVOO-UHFFFAOYSA-N
MW312.66 g/mol
LogP1.58
Rot. Bonds2

About N-(2-chloro-5-cyanophenyl)sulfonyl-2,2,2-trifluoroacetamide

N-(2-chloro-5-cyanophenyl)sulfonyl-2,2,2-trifluoroacetamide (PubChem CID 23525847) has the molecular formula C9H4ClF3N2O3S and a molecular weight of 312.66 g/mol. Its IUPAC name is N-(2-chloro-5-cyanophenyl)sulfonyl-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(2-chloro-5-cyanophenyl)sulfonyl-2,2,2-trifluoroacetamide
PubChem CID23525847
Molecular FormulaC9H4ClF3N2O3S
Molecular Weight312.66 g/mol
Exact Mass311.96
IUPAC NameN-(2-chloro-5-cyanophenyl)sulfonyl-2,2,2-trifluoroacetamide
SMILESN#Cc1ccc(Cl)c(S(=O)(=O)NC(=O)C(F)(F)F)c1
InChIInChI=1S/C9H4ClF3N2O3S/c10-6-2-1-5(4-14)3-7(6)19(17,18)15-8(16)9(11,12)13/h1-3H,(H,15,16)
InChIKeyBJLKUBTZKHJVOO-UHFFFAOYSA-N
XLogP1.58
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.66
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-cyanophenyl)sulfonyl-2,2,2-trifluoroacetamide?
The IUPAC name of N-(2-chloro-5-cyanophenyl)sulfonyl-2,2,2-trifluoroacetamide (CID 23525847) is N-(2-chloro-5-cyanophenyl)sulfonyl-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(2-chloro-5-cyanophenyl)sulfonyl-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(2-chloro-5-cyanophenyl)sulfonyl-2,2,2-trifluoroacetamide is N#Cc1ccc(Cl)c(S(=O)(=O)NC(=O)C(F)(F)F)c1.
What is the InChIKey of N-(2-chloro-5-cyanophenyl)sulfonyl-2,2,2-trifluoroacetamide?
The InChIKey is BJLKUBTZKHJVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF3N2O3S/c10-6-2-1-5(4-14)3-7(6)19(17,18)15-8(16)9(11,12)13/h1-3H,(H,15,16).
What are the key properties of N-(2-chloro-5-cyanophenyl)sulfonyl-2,2,2-trifluoroacetamide?
N-(2-chloro-5-cyanophenyl)sulfonyl-2,2,2-trifluoroacetamide has a molecular weight of 312.66 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-cyanophenyl)sulfonyl-2,2,2-trifluoroacetamide is sourced from PubChem (CID 23525847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).