2-chloro-4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide

C9H8ClFN4O3S — CID 83101278

IUPAC2-chloro-4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)c2ccc(F)cc2Cl)n1
InChIInChI=1S/C9H8ClFN4O3S/c1-18-9-12-8(13-14-9)15-19(16,17)7-3-2-5(11)4-6(7)10/h2-4H,1H3,(H2,12,13,14,15)
InChIKeyIFEHCOOHKPGFCK-UHFFFAOYSA-N
MW306.71 g/mol
LogP1.41
Rot. Bonds4

About 2-chloro-4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide

2-chloro-4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide (PubChem CID 83101278) has the molecular formula C9H8ClFN4O3S and a molecular weight of 306.71 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
PubChem CID83101278
Molecular FormulaC9H8ClFN4O3S
Molecular Weight306.71 g/mol
Exact Mass306.00
IUPAC Name2-chloro-4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)c2ccc(F)cc2Cl)n1
InChIInChI=1S/C9H8ClFN4O3S/c1-18-9-12-8(13-14-9)15-19(16,17)7-3-2-5(11)4-6(7)10/h2-4H,1H3,(H2,12,13,14,15)
InChIKeyIFEHCOOHKPGFCK-UHFFFAOYSA-N
XLogP1.41
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-fluoro-N-(2-methyl-1,2,4-triazol-3-yl)benzenesulfonamide
CID 71917723
N-(5-amino-1H-1,2,4-triazol-3-yl)-4-chloro-benzenesulfonamide
CID 11323290
2,4-dichloro-3-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 103088800
N-(5-amino-1,2,4-triazol-3-yl)-2-chlorobenzenesulfonamide
CID 13772885
3-chloro-4-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 3835211
2-chloro-4-fluoro-N-(1,2,4-triazol-4-yl)benzenesulfonamide
CID 25041015
3-chloro-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 55151850
2-chloro-4-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 62944311
3-chloro-4-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 62945809
4-chloro-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 62946488
3-chloro-4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 75398608
2-chloro-4-fluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide
CID 79028873

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The IUPAC name of 2-chloro-4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide (CID 83101278) is 2-chloro-4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2-chloro-4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide is COc1n[nH]c(NS(=O)(=O)c2ccc(F)cc2Cl)n1.
What is the InChIKey of 2-chloro-4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The InChIKey is IFEHCOOHKPGFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN4O3S/c1-18-9-12-8(13-14-9)15-19(16,17)7-3-2-5(11)4-6(7)10/h2-4H,1H3,(H2,12,13,14,15).
What are the key properties of 2-chloro-4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
2-chloro-4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide has a molecular weight of 306.71 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 83101278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).