N-[3-(4-bromo-1-methylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide

C16H10BrF4N3O2S — CID 67183603

IUPACN-[3-(4-bromo-1-methylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
SMILESCn1cc(Br)c(-c2c(F)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIInChI=1S/C16H10BrF4N3O2S/c1-24-7-9(17)16(22-24)14-11(20)4-5-12(15(14)21)23-27(25,26)13-6-8(18)2-3-10(13)19/h2-7,23H,1H3
InChIKeyTXPBWMVSGCJZGL-UHFFFAOYSA-N
MW464.24 g/mol
LogP4.21
Rot. Bonds4

About N-[3-(4-bromo-1-methylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide

N-[3-(4-bromo-1-methylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 67183603) has the molecular formula C16H10BrF4N3O2S and a molecular weight of 464.24 g/mol. Its IUPAC name is N-[3-(4-bromo-1-methylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-bromo-1-methylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
PubChem CID67183603
Molecular FormulaC16H10BrF4N3O2S
Molecular Weight464.24 g/mol
Exact Mass462.96
IUPAC NameN-[3-(4-bromo-1-methylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
SMILESCn1cc(Br)c(-c2c(F)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIInChI=1S/C16H10BrF4N3O2S/c1-24-7-9(17)16(22-24)14-11(20)4-5-12(15(14)21)23-27(25,26)13-6-8(18)2-3-10(13)19/h2-7,23H,1H3
InChIKeyTXPBWMVSGCJZGL-UHFFFAOYSA-N
XLogP4.21
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.24
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-1-methylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[3-(4-bromo-1-methylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide (CID 67183603) is N-[3-(4-bromo-1-methylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-(4-bromo-1-methylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-(4-bromo-1-methylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide is Cn1cc(Br)c(-c2c(F)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1.
What is the InChIKey of N-[3-(4-bromo-1-methylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is TXPBWMVSGCJZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF4N3O2S/c1-24-7-9(17)16(22-24)14-11(20)4-5-12(15(14)21)23-27(25,26)13-6-8(18)2-3-10(13)19/h2-7,23H,1H3.
What are the key properties of N-[3-(4-bromo-1-methylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
N-[3-(4-bromo-1-methylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 464.24 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-1-methylpyrazol-3-yl)-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 67183603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).