N-(2H-benzotriazol-4-yl)-1-(4-fluorophenyl)methanesulfonamide

C13H11FN4O2S — CID 110732229

IUPACN-(2H-benzotriazol-4-yl)-1-(4-fluorophenyl)methanesulfonamide
SMILESO=S(=O)(Cc1ccc(F)cc1)Nc1cccc2n[nH]nc12
InChIInChI=1S/C13H11FN4O2S/c14-10-6-4-9(5-7-10)8-21(19,20)17-12-3-1-2-11-13(12)16-18-15-11/h1-7,17H,8H2,(H,15,16,18)
InChIKeyUPEQFMCBWBOCPY-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.04
Rot. Bonds4

About N-(2H-benzotriazol-4-yl)-1-(4-fluorophenyl)methanesulfonamide

N-(2H-benzotriazol-4-yl)-1-(4-fluorophenyl)methanesulfonamide (PubChem CID 110732229) has the molecular formula C13H11FN4O2S and a molecular weight of 306.32 g/mol. Its IUPAC name is N-(2H-benzotriazol-4-yl)-1-(4-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(2H-benzotriazol-4-yl)-1-(4-fluorophenyl)methanesulfonamide
PubChem CID110732229
Molecular FormulaC13H11FN4O2S
Molecular Weight306.32 g/mol
Exact Mass306.06
IUPAC NameN-(2H-benzotriazol-4-yl)-1-(4-fluorophenyl)methanesulfonamide
SMILESO=S(=O)(Cc1ccc(F)cc1)Nc1cccc2n[nH]nc12
InChIInChI=1S/C13H11FN4O2S/c14-10-6-4-9(5-7-10)8-21(19,20)17-12-3-1-2-11-13(12)16-18-15-11/h1-7,17H,8H2,(H,15,16,18)
InChIKeyUPEQFMCBWBOCPY-UHFFFAOYSA-N
XLogP2.04
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2H-benzotriazol-4-yl)-1-(4-fluorophenyl)methanesulfonamide?
The IUPAC name of N-(2H-benzotriazol-4-yl)-1-(4-fluorophenyl)methanesulfonamide (CID 110732229) is N-(2H-benzotriazol-4-yl)-1-(4-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-(2H-benzotriazol-4-yl)-1-(4-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-(2H-benzotriazol-4-yl)-1-(4-fluorophenyl)methanesulfonamide is O=S(=O)(Cc1ccc(F)cc1)Nc1cccc2n[nH]nc12.
What is the InChIKey of N-(2H-benzotriazol-4-yl)-1-(4-fluorophenyl)methanesulfonamide?
The InChIKey is UPEQFMCBWBOCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O2S/c14-10-6-4-9(5-7-10)8-21(19,20)17-12-3-1-2-11-13(12)16-18-15-11/h1-7,17H,8H2,(H,15,16,18).
What are the key properties of N-(2H-benzotriazol-4-yl)-1-(4-fluorophenyl)methanesulfonamide?
N-(2H-benzotriazol-4-yl)-1-(4-fluorophenyl)methanesulfonamide has a molecular weight of 306.32 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2H-benzotriazol-4-yl)-1-(4-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 110732229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).