N-(2-bromo-4-methylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide

C18H18BrN3O2S — CID 22773989

IUPACN-(2-bromo-4-methylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2c(C)nn(-c3ccccc3)c2C)c(Br)c1
InChIInChI=1S/C18H18BrN3O2S/c1-12-9-10-17(16(19)11-12)21-25(23,24)18-13(2)20-22(14(18)3)15-7-5-4-6-8-15/h4-11,21H,1-3H3
InChIKeyNFPVDVCVLMQDHJ-UHFFFAOYSA-N
MW420.33 g/mol
LogP4.36
Rot. Bonds4

About N-(2-bromo-4-methylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide

N-(2-bromo-4-methylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide (PubChem CID 22773989) has the molecular formula C18H18BrN3O2S and a molecular weight of 420.33 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
PubChem CID22773989
Molecular FormulaC18H18BrN3O2S
Molecular Weight420.33 g/mol
Exact Mass419.03
IUPAC NameN-(2-bromo-4-methylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2c(C)nn(-c3ccccc3)c2C)c(Br)c1
InChIInChI=1S/C18H18BrN3O2S/c1-12-9-10-17(16(19)11-12)21-25(23,24)18-13(2)20-22(14(18)3)15-7-5-4-6-8-15/h4-11,21H,1-3H3
InChIKeyNFPVDVCVLMQDHJ-UHFFFAOYSA-N
XLogP4.36
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide (CID 22773989) is N-(2-bromo-4-methylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide is Cc1ccc(NS(=O)(=O)c2c(C)nn(-c3ccccc3)c2C)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide?
The InChIKey is NFPVDVCVLMQDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2S/c1-12-9-10-17(16(19)11-12)21-25(23,24)18-13(2)20-22(14(18)3)15-7-5-4-6-8-15/h4-11,21H,1-3H3.
What are the key properties of N-(2-bromo-4-methylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide?
N-(2-bromo-4-methylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide has a molecular weight of 420.33 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-sulfonamide is sourced from PubChem (CID 22773989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).