4-bromo-2,6-dichloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide

C9H7BrCl2N4O3S — CID 83096123

IUPAC4-bromo-2,6-dichloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)c2c(Cl)cc(Br)cc2Cl)n1
InChIInChI=1S/C9H7BrCl2N4O3S/c1-19-9-13-8(14-15-9)16-20(17,18)7-5(11)2-4(10)3-6(7)12/h2-3H,1H3,(H2,13,14,15,16)
InChIKeyMBAZMKVJSTWBED-UHFFFAOYSA-N
MW402.06 g/mol
LogP2.68
Rot. Bonds4

About 4-bromo-2,6-dichloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide

4-bromo-2,6-dichloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide (PubChem CID 83096123) has the molecular formula C9H7BrCl2N4O3S and a molecular weight of 402.06 g/mol. Its IUPAC name is 4-bromo-2,6-dichloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2,6-dichloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
PubChem CID83096123
Molecular FormulaC9H7BrCl2N4O3S
Molecular Weight402.06 g/mol
Exact Mass399.88
IUPAC Name4-bromo-2,6-dichloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)c2c(Cl)cc(Br)cc2Cl)n1
InChIInChI=1S/C9H7BrCl2N4O3S/c1-19-9-13-8(14-15-9)16-20(17,18)7-5(11)2-4(10)3-6(7)12/h2-3H,1H3,(H2,13,14,15,16)
InChIKeyMBAZMKVJSTWBED-UHFFFAOYSA-N
XLogP2.68
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.06
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dichloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-2,6-dichloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide (CID 83096123) is 4-bromo-2,6-dichloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-2,6-dichloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-2,6-dichloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide is COc1n[nH]c(NS(=O)(=O)c2c(Cl)cc(Br)cc2Cl)n1.
What is the InChIKey of 4-bromo-2,6-dichloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The InChIKey is MBAZMKVJSTWBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrCl2N4O3S/c1-19-9-13-8(14-15-9)16-20(17,18)7-5(11)2-4(10)3-6(7)12/h2-3H,1H3,(H2,13,14,15,16).
What are the key properties of 4-bromo-2,6-dichloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide?
4-bromo-2,6-dichloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide has a molecular weight of 402.06 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dichloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 83096123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).