5-bromo-N-[1-(2,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide

C11H11BrF2N4O2S — CID 106467672

IUPAC5-bromo-N-[1-(2,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide
SMILESCC(NS(=O)(=O)c1c(Br)nnn1C)c1ccc(F)cc1F
InChIInChI=1S/C11H11BrF2N4O2S/c1-6(8-4-3-7(13)5-9(8)14)16-21(19,20)11-10(12)15-17-18(11)2/h3-6,16H,1-2H3
InChIKeyZOKGAYBDAYZNRX-UHFFFAOYSA-N
MW381.20 g/mol
LogP1.90
Rot. Bonds4

About 5-bromo-N-[1-(2,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide

5-bromo-N-[1-(2,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide (PubChem CID 106467672) has the molecular formula C11H11BrF2N4O2S and a molecular weight of 381.20 g/mol. Its IUPAC name is 5-bromo-N-[1-(2,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[1-(2,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide
PubChem CID106467672
Molecular FormulaC11H11BrF2N4O2S
Molecular Weight381.20 g/mol
Exact Mass379.98
IUPAC Name5-bromo-N-[1-(2,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide
SMILESCC(NS(=O)(=O)c1c(Br)nnn1C)c1ccc(F)cc1F
InChIInChI=1S/C11H11BrF2N4O2S/c1-6(8-4-3-7(13)5-9(8)14)16-21(19,20)11-10(12)15-17-18(11)2/h3-6,16H,1-2H3
InChIKeyZOKGAYBDAYZNRX-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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Related Compounds

5-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-3-methyltriazole-4-sulfonamide
CID 106467335
5-bromo-N-[1-(2,6-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide
CID 103354519
5-bromo-3-methyl-N-(2,4,6-trifluorophenyl)triazole-4-sulfonamide
CID 106468063
N-[1-(2,4-difluorophenyl)ethyl]-4-fluorobenzenesulfonamide
CID 51169578
2,4-dibromo-N-[1-(2,4-difluorophenyl)ethyl]benzenesulfonamide
CID 55907244
N-[1-(2,4-difluorophenyl)ethyl]-6-oxo-1H-pyridine-3-sulfonamide
CID 61249942
5-bromo-N-[1-(2,4-difluorophenyl)ethyl]-2-methoxybenzenesulfonamide
CID 55352646
5-bromo-3-methyl-N-(3-methylpentan-2-yl)triazole-4-sulfonamide
CID 103354533
5-bromo-N-(4-bromopentan-2-yl)-3-methyltriazole-4-sulfonamide
CID 106468465
6-chloro-N-[1-(2,4-difluorophenyl)ethyl]pyridine-3-sulfonamide
CID 60639957
5-bromo-N-(1-bromo-4-methylpentan-2-yl)-3-methyltriazole-4-sulfonamide
CID 106468442
N-[1-(2,4-difluorophenyl)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 55558604

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-(2,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-[1-(2,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide (CID 106467672) is 5-bromo-N-[1-(2,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-[1-(2,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-[1-(2,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide is CC(NS(=O)(=O)c1c(Br)nnn1C)c1ccc(F)cc1F.
What is the InChIKey of 5-bromo-N-[1-(2,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide?
The InChIKey is ZOKGAYBDAYZNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2N4O2S/c1-6(8-4-3-7(13)5-9(8)14)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-(2,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide?
5-bromo-N-[1-(2,4-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-(2,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106467672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).