4-bromo-2,6-dichloro-N-(2-hydroxyethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C14H16BrCl2N3O3S — CID 58561253

IUPAC4-bromo-2,6-dichloro-N-(2-hydroxyethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(CCO)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C14H16BrCl2N3O3S/c1-8-13(9(2)19(3)18-8)20(4-5-21)24(22,23)14-11(16)6-10(15)7-12(14)17/h6-7,21H,4-5H2,1-3H3
InChIKeyPQXDDFWXAJTONV-UHFFFAOYSA-N
MW457.18 g/mol
LogP3.29
Rot. Bonds5

About 4-bromo-2,6-dichloro-N-(2-hydroxyethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

4-bromo-2,6-dichloro-N-(2-hydroxyethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561253) has the molecular formula C14H16BrCl2N3O3S and a molecular weight of 457.18 g/mol. Its IUPAC name is 4-bromo-2,6-dichloro-N-(2-hydroxyethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2,6-dichloro-N-(2-hydroxyethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561253
Molecular FormulaC14H16BrCl2N3O3S
Molecular Weight457.18 g/mol
Exact Mass454.95
IUPAC Name4-bromo-2,6-dichloro-N-(2-hydroxyethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(CCO)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C14H16BrCl2N3O3S/c1-8-13(9(2)19(3)18-8)20(4-5-21)24(22,23)14-11(16)6-10(15)7-12(14)17/h6-7,21H,4-5H2,1-3H3
InChIKeyPQXDDFWXAJTONV-UHFFFAOYSA-N
XLogP3.29
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.18
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dichloro-N-(2-hydroxyethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-2,6-dichloro-N-(2-hydroxyethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561253) is 4-bromo-2,6-dichloro-N-(2-hydroxyethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-2,6-dichloro-N-(2-hydroxyethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-2,6-dichloro-N-(2-hydroxyethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1N(CCO)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2,6-dichloro-N-(2-hydroxyethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is PQXDDFWXAJTONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrCl2N3O3S/c1-8-13(9(2)19(3)18-8)20(4-5-21)24(22,23)14-11(16)6-10(15)7-12(14)17/h6-7,21H,4-5H2,1-3H3.
What are the key properties of 4-bromo-2,6-dichloro-N-(2-hydroxyethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
4-bromo-2,6-dichloro-N-(2-hydroxyethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 457.18 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dichloro-N-(2-hydroxyethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).