3-pyrazol-1-ylpropyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate

C19H17F2N3O4S — CID 86900926

IUPAC3-pyrazol-1-ylpropyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESO=C(OCCCn1cccn1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C19H17F2N3O4S/c20-17-8-7-16(13-18(17)21)29(26,27)23-15-5-3-14(4-6-15)19(25)28-12-2-11-24-10-1-9-22-24/h1,3-10,13,23H,2,11-12H2
InChIKeyZFDHNZJSTJVMMQ-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.21
Rot. Bonds8

About 3-pyrazol-1-ylpropyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate

3-pyrazol-1-ylpropyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate (PubChem CID 86900926) has the molecular formula C19H17F2N3O4S and a molecular weight of 421.43 g/mol. Its IUPAC name is 3-pyrazol-1-ylpropyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name3-pyrazol-1-ylpropyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
PubChem CID86900926
Molecular FormulaC19H17F2N3O4S
Molecular Weight421.43 g/mol
Exact Mass421.09
IUPAC Name3-pyrazol-1-ylpropyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESO=C(OCCCn1cccn1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C19H17F2N3O4S/c20-17-8-7-16(13-18(17)21)29(26,27)23-15-5-3-14(4-6-15)19(25)28-12-2-11-24-10-1-9-22-24/h1,3-10,13,23H,2,11-12H2
InChIKeyZFDHNZJSTJVMMQ-UHFFFAOYSA-N
XLogP3.21
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 22774734
3,4-difluoro-N-[4-(pyrazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 22205263
(4-fluorophenyl)methyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 25036611
(3,3-dimethyl-2-oxobutyl) 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 25048331
3-pyrazol-1-ylpropyl 4-tert-butylbenzoate
CID 86900951
butyl 4-[3-[(3,4-difluorophenyl)sulfonylamino]propanoylamino]benzoate
CID 35143705
4-[(3,4-difluorophenyl)sulfonylamino]-N-methylbenzamide
CID 25335198
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 25043064
butyl 4-[(4-tert-butylphenyl)sulfonylamino]benzoate
CID 22774750
ethyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
CID 796321
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 41022265
N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-4-(imidazol-1-ylmethyl)benzamide
CID 55719646

Frequently Asked Questions

What is the IUPAC name of 3-pyrazol-1-ylpropyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The IUPAC name of 3-pyrazol-1-ylpropyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate (CID 86900926) is 3-pyrazol-1-ylpropyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for 3-pyrazol-1-ylpropyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for 3-pyrazol-1-ylpropyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate is O=C(OCCCn1cccn1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 3-pyrazol-1-ylpropyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The InChIKey is ZFDHNZJSTJVMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O4S/c20-17-8-7-16(13-18(17)21)29(26,27)23-15-5-3-14(4-6-15)19(25)28-12-2-11-24-10-1-9-22-24/h1,3-10,13,23H,2,11-12H2.
What are the key properties of 3-pyrazol-1-ylpropyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
3-pyrazol-1-ylpropyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate has a molecular weight of 421.43 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrazol-1-ylpropyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 86900926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).