4-chloro-N-[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide

C14H16ClF3N4O2S — CID 59438730

IUPAC4-chloro-N-[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCCn1c(CC(F)(F)F)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClF3N4O2S/c1-3-22-12(8-14(16,17)18)19-20-13(22)9(2)21-25(23,24)11-6-4-10(15)5-7-11/h4-7,9,21H,3,8H2,1-2H3/t9-/m1/s1
InChIKeyJOKMKASOYBCEBV-SECBINFHSA-N
MW396.82 g/mol
LogP3.10
Rot. Bonds6

About 4-chloro-N-[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide

4-chloro-N-[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (PubChem CID 59438730) has the molecular formula C14H16ClF3N4O2S and a molecular weight of 396.82 g/mol. Its IUPAC name is 4-chloro-N-[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
PubChem CID59438730
Molecular FormulaC14H16ClF3N4O2S
Molecular Weight396.82 g/mol
Exact Mass396.06
IUPAC Name4-chloro-N-[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCCn1c(CC(F)(F)F)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClF3N4O2S/c1-3-22-12(8-14(16,17)18)19-20-13(22)9(2)21-25(23,24)11-6-4-10(15)5-7-11/h4-7,9,21H,3,8H2,1-2H3/t9-/m1/s1
InChIKeyJOKMKASOYBCEBV-SECBINFHSA-N
XLogP3.10
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.82
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (CID 59438730) is 4-chloro-N-[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is CCn1c(CC(F)(F)F)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The InChIKey is JOKMKASOYBCEBV-SECBINFHSA-N. The full InChI is InChI=1S/C14H16ClF3N4O2S/c1-3-22-12(8-14(16,17)18)19-20-13(22)9(2)21-25(23,24)11-6-4-10(15)5-7-11/h4-7,9,21H,3,8H2,1-2H3/t9-/m1/s1.
What are the key properties of 4-chloro-N-[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
4-chloro-N-[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide has a molecular weight of 396.82 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 59438730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).