5-[[2-(2-ethoxyphenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinate

C19H17FN3O4S- — CID 163848517

IUPAC5-[[2-(2-ethoxyphenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinate
SMILESCCOc1ccccc1CC(=O)Nc1ccc(-n2cc(F)cn2)c(S(=O)[O-])c1
InChIInChI=1S/C19H18FN3O4S/c1-2-27-17-6-4-3-5-13(17)9-19(24)22-15-7-8-16(18(10-15)28(25)26)23-12-14(20)11-21-23/h3-8,10-12H,2,9H2,1H3,(H,22,24)(H,25,26)/p-1
InChIKeyGXQMOCJUOMKOCR-UHFFFAOYSA-M
MW402.43 g/mol
LogP2.83
Rot. Bonds7

About 5-[[2-(2-ethoxyphenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinate

5-[[2-(2-ethoxyphenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinate (PubChem CID 163848517) has the molecular formula C19H17FN3O4S- and a molecular weight of 402.43 g/mol. Its IUPAC name is 5-[[2-(2-ethoxyphenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinate.

Molecular Properties

Compound Name5-[[2-(2-ethoxyphenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinate
PubChem CID163848517
Molecular FormulaC19H17FN3O4S-
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Name5-[[2-(2-ethoxyphenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinate
SMILESCCOc1ccccc1CC(=O)Nc1ccc(-n2cc(F)cn2)c(S(=O)[O-])c1
InChIInChI=1S/C19H18FN3O4S/c1-2-27-17-6-4-3-5-13(17)9-19(24)22-15-7-8-16(18(10-15)28(25)26)23-12-14(20)11-21-23/h3-8,10-12H,2,9H2,1H3,(H,22,24)(H,25,26)/p-1
InChIKeyGXQMOCJUOMKOCR-UHFFFAOYSA-M
XLogP2.83
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(2-bromophenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinic acid
CID 163968896
N-[4-(4-bromopyrazol-1-yl)-3-sulfinamoylphenyl]-2-[2-(trifluoromethyl)phenyl]acetamide
CID 155485703
N-[4-(4-cyanopyrazol-1-yl)-3-sulfinamoylphenyl]-2-(4-fluorophenyl)acetamide
CID 155063461
2-(2-chlorophenyl)-N-[3-sulfinamoyl-4-[4-(2,2,2-trifluoroethyl)pyrazol-1-yl]phenyl]acetamide
CID 155063475
5-[2-(4-ethoxyanilino)-2-oxoethyl]naphthalene-1-sulfinate
CID 4195328
2-(2-fluorophenyl)-N-[3-sulfamoyl-4-[4-(1,2,2-trifluoroethyl)pyrazol-1-yl]phenyl]acetamide
CID 175573072
2-[4-[(2-ethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
CID 8719288
2-(2-methoxyphenyl)-N-(2-pyrazol-1-ylpyrimidin-5-yl)acetamide
CID 122300315
N-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-2-(2-methoxyphenyl)acetamide
CID 121018604
N-(3-acetamido-4-fluorophenyl)-3-(2-ethoxyphenyl)propanamide
CID 32943090
N-[4-(4-cyanopyrazol-1-yl)-3-sulfinamoylphenyl]-2-(3,4-difluorophenyl)acetamide
CID 155485807
N-(3-chloro-4-fluorophenyl)-2-(2-ethoxyphenoxy)acetamide
CID 2578584

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-ethoxyphenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinate?
The IUPAC name of 5-[[2-(2-ethoxyphenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinate (CID 163848517) is 5-[[2-(2-ethoxyphenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinate.
What is the SMILES notation for 5-[[2-(2-ethoxyphenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinate?
The canonical SMILES for 5-[[2-(2-ethoxyphenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinate is CCOc1ccccc1CC(=O)Nc1ccc(-n2cc(F)cn2)c(S(=O)[O-])c1.
What is the InChIKey of 5-[[2-(2-ethoxyphenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinate?
The InChIKey is GXQMOCJUOMKOCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18FN3O4S/c1-2-27-17-6-4-3-5-13(17)9-19(24)22-15-7-8-16(18(10-15)28(25)26)23-12-14(20)11-21-23/h3-8,10-12H,2,9H2,1H3,(H,22,24)(H,25,26)/p-1.
What are the key properties of 5-[[2-(2-ethoxyphenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinate?
5-[[2-(2-ethoxyphenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinate has a molecular weight of 402.43 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-ethoxyphenyl)acetyl]amino]-2-(4-fluoropyrazol-1-yl)benzenesulfinate is sourced from PubChem (CID 163848517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).