[5-(benzenesulfonyl)-1-(2,3-difluorophenyl)pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid

C22H23F2N3O4S — CID 68748268

IUPAC[5-(benzenesulfonyl)-1-(2,3-difluorophenyl)pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
SMILESCC(C)(C)CN(Cc1cc(S(=O)(=O)c2ccccc2)n(-c2cccc(F)c2F)n1)C(=O)O
InChIInChI=1S/C22H23F2N3O4S/c1-22(2,3)14-26(21(28)29)13-15-12-19(32(30,31)16-8-5-4-6-9-16)27(25-15)18-11-7-10-17(23)20(18)24/h4-12H,13-14H2,1-3H3,(H,28,29)
InChIKeyDOBRUVODQFFVJP-UHFFFAOYSA-N
MW463.51 g/mol
LogP4.51
Rot. Bonds6

About [5-(benzenesulfonyl)-1-(2,3-difluorophenyl)pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid

[5-(benzenesulfonyl)-1-(2,3-difluorophenyl)pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid (PubChem CID 68748268) has the molecular formula C22H23F2N3O4S and a molecular weight of 463.51 g/mol. Its IUPAC name is [5-(benzenesulfonyl)-1-(2,3-difluorophenyl)pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

Compound Name[5-(benzenesulfonyl)-1-(2,3-difluorophenyl)pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
PubChem CID68748268
Molecular FormulaC22H23F2N3O4S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC Name[5-(benzenesulfonyl)-1-(2,3-difluorophenyl)pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
SMILESCC(C)(C)CN(Cc1cc(S(=O)(=O)c2ccccc2)n(-c2cccc(F)c2F)n1)C(=O)O
InChIInChI=1S/C22H23F2N3O4S/c1-22(2,3)14-26(21(28)29)13-15-12-19(32(30,31)16-8-5-4-6-9-16)27(25-15)18-11-7-10-17(23)20(18)24/h4-12H,13-14H2,1-3H3,(H,28,29)
InChIKeyDOBRUVODQFFVJP-UHFFFAOYSA-N
XLogP4.51
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(benzenesulfonyl)-1-(2,3-difluorophenyl)pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The IUPAC name of [5-(benzenesulfonyl)-1-(2,3-difluorophenyl)pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid (CID 68748268) is [5-(benzenesulfonyl)-1-(2,3-difluorophenyl)pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid.
What is the SMILES notation for [5-(benzenesulfonyl)-1-(2,3-difluorophenyl)pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The canonical SMILES for [5-(benzenesulfonyl)-1-(2,3-difluorophenyl)pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid is CC(C)(C)CN(Cc1cc(S(=O)(=O)c2ccccc2)n(-c2cccc(F)c2F)n1)C(=O)O.
What is the InChIKey of [5-(benzenesulfonyl)-1-(2,3-difluorophenyl)pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The InChIKey is DOBRUVODQFFVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O4S/c1-22(2,3)14-26(21(28)29)13-15-12-19(32(30,31)16-8-5-4-6-9-16)27(25-15)18-11-7-10-17(23)20(18)24/h4-12H,13-14H2,1-3H3,(H,28,29).
What are the key properties of [5-(benzenesulfonyl)-1-(2,3-difluorophenyl)pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
[5-(benzenesulfonyl)-1-(2,3-difluorophenyl)pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 463.51 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzenesulfonyl)-1-(2,3-difluorophenyl)pyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 68748268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).