4-[4-(3-chloropropyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide

C11H9ClF4N4O2S — CID 118711623

IUPAC4-[4-(3-chloropropyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)c(F)c(-n2cc(CCCCl)nn2)c(F)c1F
InChIInChI=1S/C11H9ClF4N4O2S/c12-3-1-2-5-4-20(19-18-5)10-6(13)8(15)11(23(17,21)22)9(16)7(10)14/h4H,1-3H2,(H2,17,21,22)
InChIKeyIZFJYEAIMMNRBL-UHFFFAOYSA-N
MW372.73 g/mol
LogP1.64
Rot. Bonds5

About 4-[4-(3-chloropropyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide

4-[4-(3-chloropropyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide (PubChem CID 118711623) has the molecular formula C11H9ClF4N4O2S and a molecular weight of 372.73 g/mol. Its IUPAC name is 4-[4-(3-chloropropyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(3-chloropropyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide
PubChem CID118711623
Molecular FormulaC11H9ClF4N4O2S
Molecular Weight372.73 g/mol
Exact Mass372.01
IUPAC Name4-[4-(3-chloropropyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)c(F)c(-n2cc(CCCCl)nn2)c(F)c1F
InChIInChI=1S/C11H9ClF4N4O2S/c12-3-1-2-5-4-20(19-18-5)10-6(13)8(15)11(23(17,21)22)9(16)7(10)14/h4H,1-3H2,(H2,17,21,22)
InChIKeyIZFJYEAIMMNRBL-UHFFFAOYSA-N
XLogP1.64
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.73
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloropropyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide?
The IUPAC name of 4-[4-(3-chloropropyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide (CID 118711623) is 4-[4-(3-chloropropyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide.
What is the SMILES notation for 4-[4-(3-chloropropyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide?
The canonical SMILES for 4-[4-(3-chloropropyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide is NS(=O)(=O)c1c(F)c(F)c(-n2cc(CCCCl)nn2)c(F)c1F.
What is the InChIKey of 4-[4-(3-chloropropyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide?
The InChIKey is IZFJYEAIMMNRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF4N4O2S/c12-3-1-2-5-4-20(19-18-5)10-6(13)8(15)11(23(17,21)22)9(16)7(10)14/h4H,1-3H2,(H2,17,21,22).
What are the key properties of 4-[4-(3-chloropropyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide?
4-[4-(3-chloropropyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide has a molecular weight of 372.73 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloropropyl)triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide is sourced from PubChem (CID 118711623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).