3-chloro-4-cyano-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide

C10H8ClF3N2O3S — CID 103834067

IUPAC3-chloro-4-cyano-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCC(O)C(F)(F)F)cc1Cl
InChIInChI=1S/C10H8ClF3N2O3S/c11-8-3-7(2-1-6(8)4-15)20(18,19)16-5-9(17)10(12,13)14/h1-3,9,16-17H,5H2
InChIKeyLEJDNVBRHQOYAB-UHFFFAOYSA-N
MW328.70 g/mol
LogP1.41
Rot. Bonds4

About 3-chloro-4-cyano-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide

3-chloro-4-cyano-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide (PubChem CID 103834067) has the molecular formula C10H8ClF3N2O3S and a molecular weight of 328.70 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
PubChem CID103834067
Molecular FormulaC10H8ClF3N2O3S
Molecular Weight328.70 g/mol
Exact Mass327.99
IUPAC Name3-chloro-4-cyano-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCC(O)C(F)(F)F)cc1Cl
InChIInChI=1S/C10H8ClF3N2O3S/c11-8-3-7(2-1-6(8)4-15)20(18,19)16-5-9(17)10(12,13)14/h1-3,9,16-17H,5H2
InChIKeyLEJDNVBRHQOYAB-UHFFFAOYSA-N
XLogP1.41
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.70
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide (CID 103834067) is 3-chloro-4-cyano-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide is N#Cc1ccc(S(=O)(=O)NCC(O)C(F)(F)F)cc1Cl.
What is the InChIKey of 3-chloro-4-cyano-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide?
The InChIKey is LEJDNVBRHQOYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3N2O3S/c11-8-3-7(2-1-6(8)4-15)20(18,19)16-5-9(17)10(12,13)14/h1-3,9,16-17H,5H2.
What are the key properties of 3-chloro-4-cyano-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide?
3-chloro-4-cyano-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide has a molecular weight of 328.70 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide is sourced from PubChem (CID 103834067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).