2-bromo-4-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide

C17H16BrFN4O2S — CID 55908589

IUPAC2-bromo-4-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)S(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C17H16BrFN4O2S/c1-12(13-3-6-15(7-4-13)23-11-20-10-21-23)22(2)26(24,25)17-8-5-14(19)9-16(17)18/h3-12H,1-2H3
InChIKeyYUZSPRITUGSNNL-UHFFFAOYSA-N
MW439.31 g/mol
LogP3.55
Rot. Bonds5

About 2-bromo-4-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide

2-bromo-4-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide (PubChem CID 55908589) has the molecular formula C17H16BrFN4O2S and a molecular weight of 439.31 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
PubChem CID55908589
Molecular FormulaC17H16BrFN4O2S
Molecular Weight439.31 g/mol
Exact Mass438.02
IUPAC Name2-bromo-4-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)S(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C17H16BrFN4O2S/c1-12(13-3-6-15(7-4-13)23-11-20-10-21-23)22(2)26(24,25)17-8-5-14(19)9-16(17)18/h3-12H,1-2H3
InChIKeyYUZSPRITUGSNNL-UHFFFAOYSA-N
XLogP3.55
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,3,4-trimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 51200625
3-chloro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 51200624
N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 8813107
N,3,5-trimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-1-sulfonamide
CID 134002636
2,4-difluoro-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 8820407
3,5-difluoro-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9471095
2-[(4-fluorophenyl)sulfonylamino]-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9471243
7-fluoro-N,2-dimethyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]quinoline-3-carboxamide
CID 46667228
3-(4-fluorophenyl)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 9471332
3-[(4-fluorophenyl)methyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 51325866
2-[(2-bromo-4-fluorophenyl)sulfonyl-methylamino]propanoic acid
CID 55096582
3-chloro-6-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide
CID 46821132

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide?
The IUPAC name of 2-bromo-4-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide (CID 55908589) is 2-bromo-4-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-4-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide is CC(c1ccc(-n2cncn2)cc1)N(C)S(=O)(=O)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide?
The InChIKey is YUZSPRITUGSNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN4O2S/c1-12(13-3-6-15(7-4-13)23-11-20-10-21-23)22(2)26(24,25)17-8-5-14(19)9-16(17)18/h3-12H,1-2H3.
What are the key properties of 2-bromo-4-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide?
2-bromo-4-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide has a molecular weight of 439.31 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 55908589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).