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

C9H8BrClN4O3S — CID 62944139

IUPAC3-bromo-5-chloro-2-methoxy-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCOc1c(Br)cc(Cl)cc1S(=O)(=O)Nc1ncn[nH]1
InChIInChI=1S/C9H8BrClN4O3S/c1-18-8-6(10)2-5(11)3-7(8)19(16,17)15-9-12-4-13-14-9/h2-4H,1H3,(H2,12,13,14,15)
InChIKeyZNIKAUUUKRFNOO-UHFFFAOYSA-N
MW367.61 g/mol
LogP2.03
Rot. Bonds4

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

3-bromo-5-chloro-2-methoxy-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide (PubChem CID 62944139) has the molecular formula C9H8BrClN4O3S and a molecular weight of 367.61 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-methoxy-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-5-chloro-2-methoxy-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
PubChem CID62944139
Molecular FormulaC9H8BrClN4O3S
Molecular Weight367.61 g/mol
Exact Mass365.92
IUPAC Name3-bromo-5-chloro-2-methoxy-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCOc1c(Br)cc(Cl)cc1S(=O)(=O)Nc1ncn[nH]1
InChIInChI=1S/C9H8BrClN4O3S/c1-18-8-6(10)2-5(11)3-7(8)19(16,17)15-9-12-4-13-14-9/h2-4H,1H3,(H2,12,13,14,15)
InChIKeyZNIKAUUUKRFNOO-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 3-bromo-5-chloro-2-methoxy-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-bromo-5-chloro-2-methoxy-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide (CID 62944139) is 3-bromo-5-chloro-2-methoxy-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-5-chloro-2-methoxy-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-bromo-5-chloro-2-methoxy-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide is COc1c(Br)cc(Cl)cc1S(=O)(=O)Nc1ncn[nH]1.
What is the InChIKey of 3-bromo-5-chloro-2-methoxy-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The InChIKey is ZNIKAUUUKRFNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClN4O3S/c1-18-8-6(10)2-5(11)3-7(8)19(16,17)15-9-12-4-13-14-9/h2-4H,1H3,(H2,12,13,14,15).
What are the key properties of 3-bromo-5-chloro-2-methoxy-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide?
3-bromo-5-chloro-2-methoxy-N-(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 3-bromo-5-chloro-2-methoxy-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 62944139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).