3-[[(2R,3R)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]carbamoyl]benzenesulfonyl fluoride

C17H20FN3O4S — CID 138029628

IUPAC3-[[(2R,3R)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]carbamoyl]benzenesulfonyl fluoride
SMILESCC(C)n1nccc1[C@@H]1OCC[C@H]1NC(=O)c1cccc(S(=O)(=O)F)c1
InChIInChI=1S/C17H20FN3O4S/c1-11(2)21-15(6-8-19-21)16-14(7-9-25-16)20-17(22)12-4-3-5-13(10-12)26(18,23)24/h3-6,8,10-11,14,16H,7,9H2,1-2H3,(H,20,22)/t14-,16-/m1/s1
InChIKeyHJARSIKINACOLV-GDBMZVCRSA-N
MW381.43 g/mol
LogP2.38
Rot. Bonds5

About 3-[[(2R,3R)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]carbamoyl]benzenesulfonyl fluoride

3-[[(2R,3R)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]carbamoyl]benzenesulfonyl fluoride (PubChem CID 138029628) has the molecular formula C17H20FN3O4S and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-[[(2R,3R)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]carbamoyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name3-[[(2R,3R)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]carbamoyl]benzenesulfonyl fluoride
PubChem CID138029628
Molecular FormulaC17H20FN3O4S
Molecular Weight381.43 g/mol
Exact Mass381.12
IUPAC Name3-[[(2R,3R)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]carbamoyl]benzenesulfonyl fluoride
SMILESCC(C)n1nccc1[C@@H]1OCC[C@H]1NC(=O)c1cccc(S(=O)(=O)F)c1
InChIInChI=1S/C17H20FN3O4S/c1-11(2)21-15(6-8-19-21)16-14(7-9-25-16)20-17(22)12-4-3-5-13(10-12)26(18,23)24/h3-6,8,10-11,14,16H,7,9H2,1-2H3,(H,20,22)/t14-,16-/m1/s1
InChIKeyHJARSIKINACOLV-GDBMZVCRSA-N
XLogP2.38
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]carbamoyl]benzenesulfonyl fluoride
CID 164629447
(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)-N-[(1S)-1-(3-sulfamoylphenyl)ethyl]oxolane-3-carboxamide
CID 129325296
(2S,3S)-N-[3-(tert-butylcarbamoyl)phenyl]-2-(2-propan-2-ylpyrazol-3-yl)oxolane-3-carboxamide
CID 128972997
(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxylic acid
CID 124710177
3-(diethylsulfamoyl)-N-(2-propan-2-ylpyrazol-3-yl)benzamide
CID 30183038
N-[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]oxan-3-amine
CID 128980719
N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 4794345
3-(2-methoxyethylsulfamoyl)-N-(2-propan-2-ylpyrazol-3-yl)benzamide
CID 55631775
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 35826280
4-(cyclopropylmethoxy)-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]benzamide
CID 128986254
3-(benzylsulfamoyl)-N-(2-propan-2-ylpyrazol-3-yl)benzamide
CID 30186121
1-[(2S,3R)-2-(4-chlorophenyl)oxolan-3-yl]-3-(2-propan-2-ylpyrazol-3-yl)urea
CID 97122784

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]carbamoyl]benzenesulfonyl fluoride?
The IUPAC name of 3-[[(2R,3R)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]carbamoyl]benzenesulfonyl fluoride (CID 138029628) is 3-[[(2R,3R)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]carbamoyl]benzenesulfonyl fluoride.
What is the SMILES notation for 3-[[(2R,3R)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]carbamoyl]benzenesulfonyl fluoride?
The canonical SMILES for 3-[[(2R,3R)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]carbamoyl]benzenesulfonyl fluoride is CC(C)n1nccc1[C@@H]1OCC[C@H]1NC(=O)c1cccc(S(=O)(=O)F)c1.
What is the InChIKey of 3-[[(2R,3R)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]carbamoyl]benzenesulfonyl fluoride?
The InChIKey is HJARSIKINACOLV-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H20FN3O4S/c1-11(2)21-15(6-8-19-21)16-14(7-9-25-16)20-17(22)12-4-3-5-13(10-12)26(18,23)24/h3-6,8,10-11,14,16H,7,9H2,1-2H3,(H,20,22)/t14-,16-/m1/s1.
What are the key properties of 3-[[(2R,3R)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]carbamoyl]benzenesulfonyl fluoride?
3-[[(2R,3R)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]carbamoyl]benzenesulfonyl fluoride has a molecular weight of 381.43 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3R)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]carbamoyl]benzenesulfonyl fluoride is sourced from PubChem (CID 138029628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).