4-[[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]carbamoyl]benzenesulfonyl fluoride

C17H20FN3O4S — CID 164629447

IUPAC4-[[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]carbamoyl]benzenesulfonyl fluoride
SMILESCC(C)n1nccc1[C@H]1OCC[C@@H]1NC(=O)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C17H20FN3O4S/c1-11(2)21-15(7-9-19-21)16-14(8-10-25-16)20-17(22)12-3-5-13(6-4-12)26(18,23)24/h3-7,9,11,14,16H,8,10H2,1-2H3,(H,20,22)/t14-,16-/m0/s1
InChIKeyCAFVNURYXBWBPR-HOCLYGCPSA-N
MW381.43 g/mol
LogP2.38
Rot. Bonds5

About 4-[[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]carbamoyl]benzenesulfonyl fluoride

4-[[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]carbamoyl]benzenesulfonyl fluoride (PubChem CID 164629447) has the molecular formula C17H20FN3O4S and a molecular weight of 381.43 g/mol. Its IUPAC name is 4-[[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]carbamoyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]carbamoyl]benzenesulfonyl fluoride
PubChem CID164629447
Molecular FormulaC17H20FN3O4S
Molecular Weight381.43 g/mol
Exact Mass381.12
IUPAC Name4-[[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]carbamoyl]benzenesulfonyl fluoride
SMILESCC(C)n1nccc1[C@H]1OCC[C@@H]1NC(=O)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C17H20FN3O4S/c1-11(2)21-15(7-9-19-21)16-14(8-10-25-16)20-17(22)12-3-5-13(6-4-12)26(18,23)24/h3-7,9,11,14,16H,8,10H2,1-2H3,(H,20,22)/t14-,16-/m0/s1
InChIKeyCAFVNURYXBWBPR-HOCLYGCPSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]carbamoyl]benzenesulfonyl fluoride?
The IUPAC name of 4-[[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]carbamoyl]benzenesulfonyl fluoride (CID 164629447) is 4-[[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]carbamoyl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]carbamoyl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]carbamoyl]benzenesulfonyl fluoride is CC(C)n1nccc1[C@H]1OCC[C@@H]1NC(=O)c1ccc(S(=O)(=O)F)cc1.
What is the InChIKey of 4-[[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]carbamoyl]benzenesulfonyl fluoride?
The InChIKey is CAFVNURYXBWBPR-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H20FN3O4S/c1-11(2)21-15(7-9-19-21)16-14(8-10-25-16)20-17(22)12-3-5-13(6-4-12)26(18,23)24/h3-7,9,11,14,16H,8,10H2,1-2H3,(H,20,22)/t14-,16-/m0/s1.
What are the key properties of 4-[[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]carbamoyl]benzenesulfonyl fluoride?
4-[[(2S,3S)-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 4-[[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]carbamoyl]benzenesulfonyl fluoride is sourced from PubChem (CID 164629447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).