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

C13H12BrCl2F2N3O2S — CID 58561071

IUPAC4-bromo-2,6-dichloro-N-(difluoromethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C13H12BrCl2F2N3O2S/c1-6-11(7(2)20(3)19-6)21(13(17)18)24(22,23)12-9(15)4-8(14)5-10(12)16/h4-5,13H,1-3H3
InChIKeyDEIDWXDBNZGTQH-UHFFFAOYSA-N
MW463.13 g/mol
LogP4.52
Rot. Bonds4

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

4-bromo-2,6-dichloro-N-(difluoromethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561071) has the molecular formula C13H12BrCl2F2N3O2S and a molecular weight of 463.13 g/mol. Its IUPAC name is 4-bromo-2,6-dichloro-N-(difluoromethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2,6-dichloro-N-(difluoromethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561071
Molecular FormulaC13H12BrCl2F2N3O2S
Molecular Weight463.13 g/mol
Exact Mass460.92
IUPAC Name4-bromo-2,6-dichloro-N-(difluoromethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C13H12BrCl2F2N3O2S/c1-6-11(7(2)20(3)19-6)21(13(17)18)24(22,23)12-9(15)4-8(14)5-10(12)16/h4-5,13H,1-3H3
InChIKeyDEIDWXDBNZGTQH-UHFFFAOYSA-N
XLogP4.52
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.13
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dichloro-N-(difluoromethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-2,6-dichloro-N-(difluoromethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561071) is 4-bromo-2,6-dichloro-N-(difluoromethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-2,6-dichloro-N-(difluoromethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-2,6-dichloro-N-(difluoromethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2,6-dichloro-N-(difluoromethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is DEIDWXDBNZGTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrCl2F2N3O2S/c1-6-11(7(2)20(3)19-6)21(13(17)18)24(22,23)12-9(15)4-8(14)5-10(12)16/h4-5,13H,1-3H3.
What are the key properties of 4-bromo-2,6-dichloro-N-(difluoromethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
4-bromo-2,6-dichloro-N-(difluoromethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 463.13 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dichloro-N-(difluoromethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).