N-(4-bromo-1-methylpyrazol-3-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide

C12H8BrF6N3O2S — CID 2807659

IUPACN-(4-bromo-1-methylpyrazol-3-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESCn1cc(Br)c(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H8BrF6N3O2S/c1-22-5-9(13)10(20-22)21-25(23,24)8-3-6(11(14,15)16)2-7(4-8)12(17,18)19/h2-5H,1H3,(H,20,21)
InChIKeyVAKYTSSDPWNMKR-UHFFFAOYSA-N
MW452.17 g/mol
LogP4.02
Rot. Bonds3

About N-(4-bromo-1-methylpyrazol-3-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide

N-(4-bromo-1-methylpyrazol-3-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 2807659) has the molecular formula C12H8BrF6N3O2S and a molecular weight of 452.17 g/mol. Its IUPAC name is N-(4-bromo-1-methylpyrazol-3-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-1-methylpyrazol-3-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide
PubChem CID2807659
Molecular FormulaC12H8BrF6N3O2S
Molecular Weight452.17 g/mol
Exact Mass450.94
IUPAC NameN-(4-bromo-1-methylpyrazol-3-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESCn1cc(Br)c(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H8BrF6N3O2S/c1-22-5-9(13)10(20-22)21-25(23,24)8-3-6(11(14,15)16)2-7(4-8)12(17,18)19/h2-5H,1H3,(H,20,21)
InChIKeyVAKYTSSDPWNMKR-UHFFFAOYSA-N
XLogP4.02
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.17
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1-methylpyrazol-3-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(4-bromo-1-methylpyrazol-3-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 2807659) is N-(4-bromo-1-methylpyrazol-3-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(4-bromo-1-methylpyrazol-3-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(4-bromo-1-methylpyrazol-3-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide is Cn1cc(Br)c(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of N-(4-bromo-1-methylpyrazol-3-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is VAKYTSSDPWNMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF6N3O2S/c1-22-5-9(13)10(20-22)21-25(23,24)8-3-6(11(14,15)16)2-7(4-8)12(17,18)19/h2-5H,1H3,(H,20,21).
What are the key properties of N-(4-bromo-1-methylpyrazol-3-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide?
N-(4-bromo-1-methylpyrazol-3-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 452.17 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-1-methylpyrazol-3-yl)-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 2807659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).