4-bromo-2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide

C15H18BrCl2N3O2S — CID 58561240

IUPAC4-bromo-2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2c(Cl)cc(Br)cc2Cl)c(CC(C)C)nn1C
InChIInChI=1S/C15H18BrCl2N3O2S/c1-8(2)5-13-14(9(3)21(4)19-13)20-24(22,23)15-11(17)6-10(16)7-12(15)18/h6-8,20H,5H2,1-4H3
InChIKeyXBOQBUQCZQWJPQ-UHFFFAOYSA-N
MW455.21 g/mol
LogP4.80
Rot. Bonds5

About 4-bromo-2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide

4-bromo-2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide (PubChem CID 58561240) has the molecular formula C15H18BrCl2N3O2S and a molecular weight of 455.21 g/mol. Its IUPAC name is 4-bromo-2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide
PubChem CID58561240
Molecular FormulaC15H18BrCl2N3O2S
Molecular Weight455.21 g/mol
Exact Mass452.97
IUPAC Name4-bromo-2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2c(Cl)cc(Br)cc2Cl)c(CC(C)C)nn1C
InChIInChI=1S/C15H18BrCl2N3O2S/c1-8(2)5-13-14(9(3)21(4)19-13)20-24(22,23)15-11(17)6-10(16)7-12(15)18/h6-8,20H,5H2,1-4H3
InChIKeyXBOQBUQCZQWJPQ-UHFFFAOYSA-N
XLogP4.80
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.21
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide (CID 58561240) is 4-bromo-2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide is Cc1c(NS(=O)(=O)c2c(Cl)cc(Br)cc2Cl)c(CC(C)C)nn1C.
What is the InChIKey of 4-bromo-2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide?
The InChIKey is XBOQBUQCZQWJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrCl2N3O2S/c1-8(2)5-13-14(9(3)21(4)19-13)20-24(22,23)15-11(17)6-10(16)7-12(15)18/h6-8,20H,5H2,1-4H3.
What are the key properties of 4-bromo-2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide?
4-bromo-2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide has a molecular weight of 455.21 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 58561240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).