5-bromo-N-[1-(3,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide

C11H11BrF2N4O2S — CID 106467673

IUPAC5-bromo-N-[1-(3,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide
SMILESCC(NS(=O)(=O)c1c(Br)nnn1C)c1ccc(F)c(F)c1
InChIInChI=1S/C11H11BrF2N4O2S/c1-6(7-3-4-8(13)9(14)5-7)16-21(19,20)11-10(12)15-17-18(11)2/h3-6,16H,1-2H3
InChIKeyJPRADPYCCXCETD-UHFFFAOYSA-N
MW381.20 g/mol
LogP1.90
Rot. Bonds4

About 5-bromo-N-[1-(3,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide

5-bromo-N-[1-(3,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide (PubChem CID 106467673) has the molecular formula C11H11BrF2N4O2S and a molecular weight of 381.20 g/mol. Its IUPAC name is 5-bromo-N-[1-(3,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[1-(3,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide
PubChem CID106467673
Molecular FormulaC11H11BrF2N4O2S
Molecular Weight381.20 g/mol
Exact Mass379.98
IUPAC Name5-bromo-N-[1-(3,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide
SMILESCC(NS(=O)(=O)c1c(Br)nnn1C)c1ccc(F)c(F)c1
InChIInChI=1S/C11H11BrF2N4O2S/c1-6(7-3-4-8(13)9(14)5-7)16-21(19,20)11-10(12)15-17-18(11)2/h3-6,16H,1-2H3
InChIKeyJPRADPYCCXCETD-UHFFFAOYSA-N
XLogP1.90
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.20
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-(3,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-[1-(3,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide (CID 106467673) is 5-bromo-N-[1-(3,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-[1-(3,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-[1-(3,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide is CC(NS(=O)(=O)c1c(Br)nnn1C)c1ccc(F)c(F)c1.
What is the InChIKey of 5-bromo-N-[1-(3,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide?
The InChIKey is JPRADPYCCXCETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2N4O2S/c1-6(7-3-4-8(13)9(14)5-7)16-21(19,20)11-10(12)15-17-18(11)2/h3-6,16H,1-2H3.
What are the key properties of 5-bromo-N-[1-(3,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide?
5-bromo-N-[1-(3,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide has a molecular weight of 381.20 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-(3,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106467673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).