[(2S)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone

C22H22FN3O3S — CID 97415016

IUPAC[(2S)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)N1CCC[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H22FN3O3S/c1-25-21(14-20(24-25)16-9-11-17(23)12-10-16)22(27)26-13-5-6-18(26)15-30(28,29)19-7-3-2-4-8-19/h2-4,7-12,14,18H,5-6,13,15H2,1H3/t18-/m0/s1
InChIKeyDTWAOQOPYQLUCI-SFHVURJKSA-N
MW427.50 g/mol
LogP3.30
Rot. Bonds5

About [(2S)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone

[(2S)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone (PubChem CID 97415016) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is [(2S)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
PubChem CID97415016
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name[(2S)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)N1CCC[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H22FN3O3S/c1-25-21(14-20(24-25)16-9-11-17(23)12-10-16)22(27)26-13-5-6-18(26)15-30(28,29)19-7-3-2-4-8-19/h2-4,7-12,14,18H,5-6,13,15H2,1H3/t18-/m0/s1
InChIKeyDTWAOQOPYQLUCI-SFHVURJKSA-N
XLogP3.30
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone?
The IUPAC name of [(2S)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone (CID 97415016) is [(2S)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone.
What is the SMILES notation for [(2S)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone?
The canonical SMILES for [(2S)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone is Cn1nc(-c2ccc(F)cc2)cc1C(=O)N1CCC[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of [(2S)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone?
The InChIKey is DTWAOQOPYQLUCI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-25-21(14-20(24-25)16-9-11-17(23)12-10-16)22(27)26-13-5-6-18(26)15-30(28,29)19-7-3-2-4-8-19/h2-4,7-12,14,18H,5-6,13,15H2,1H3/t18-/m0/s1.
What are the key properties of [(2S)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone?
[(2S)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone has a molecular weight of 427.50 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone is sourced from PubChem (CID 97415016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).