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

C9H8BrClN4O3S — CID 83101864

IUPAC4-bromo-2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)c2ccc(Br)cc2Cl)n1
InChIInChI=1S/C9H8BrClN4O3S/c1-18-9-12-8(13-14-9)15-19(16,17)7-3-2-5(10)4-6(7)11/h2-4H,1H3,(H2,12,13,14,15)
InChIKeyXCPNEOPTRATYQV-UHFFFAOYSA-N
MW367.61 g/mol
LogP2.03
Rot. Bonds4

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

4-bromo-2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide (PubChem CID 83101864) has the molecular formula C9H8BrClN4O3S and a molecular weight of 367.61 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
PubChem CID83101864
Molecular FormulaC9H8BrClN4O3S
Molecular Weight367.61 g/mol
Exact Mass365.92
IUPAC Name4-bromo-2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)c2ccc(Br)cc2Cl)n1
InChIInChI=1S/C9H8BrClN4O3S/c1-18-9-12-8(13-14-9)15-19(16,17)7-3-2-5(10)4-6(7)11/h2-4H,1H3,(H2,12,13,14,15)
InChIKeyXCPNEOPTRATYQV-UHFFFAOYSA-N
XLogP2.03
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.61
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide (CID 83101864) is 4-bromo-2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide is COc1n[nH]c(NS(=O)(=O)c2ccc(Br)cc2Cl)n1.
What is the InChIKey of 4-bromo-2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The InChIKey is XCPNEOPTRATYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClN4O3S/c1-18-9-12-8(13-14-9)15-19(16,17)7-3-2-5(10)4-6(7)11/h2-4H,1H3,(H2,12,13,14,15).
What are the key properties of 4-bromo-2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
4-bromo-2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide has a molecular weight of 367.61 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 83101864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).