[1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

C21H24FN3O3S — CID 42702670

IUPAC[1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(C1CCCN1S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H24FN3O3S/c22-18-9-4-5-10-19(18)23-13-15-24(16-14-23)21(26)20-11-6-12-25(20)29(27,28)17-7-2-1-3-8-17/h1-5,7-10,20H,6,11-16H2
InChIKeyLMJJTCSPMQOMRZ-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.33
Rot. Bonds4

About [1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

[1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 42702670) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is [1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID42702670
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC Name[1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(C1CCCN1S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H24FN3O3S/c22-18-9-4-5-10-19(18)23-13-15-24(16-14-23)21(26)20-11-6-12-25(20)29(27,28)17-7-2-1-3-8-17/h1-5,7-10,20H,6,11-16H2
InChIKeyLMJJTCSPMQOMRZ-UHFFFAOYSA-N
XLogP2.33
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[4-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 43058845
[(2R)-1-(benzenesulfonyl)piperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 7221204
[4-[1-(benzenesulfonyl)piperidine-2-carbonyl]piperazin-1-yl]-cyclopentylmethanone
CID 55567553
1-[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251462
(4-aminopiperidin-1-yl)-[1-(benzenesulfonyl)piperidin-2-yl]methanone;hydrochloride
CID 119373052
[(2S)-1-(benzenesulfonyl)piperidin-2-yl]-(4-benzylpiperazin-1-yl)methanone
CID 1190427
[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2059106
[1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90586366
cyclopropyl-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]methanone
CID 34228816
[1-(benzenesulfonyl)piperidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 43019033
(2R)-1-(benzenesulfonyl)-2-(2-fluorophenyl)pyrrolidine
CID 51856093
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(benzenesulfonyl)pyrrolidin-2-yl]methanone;hydrochloride
CID 119487072

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 42702670) is [1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is O=C(C1CCCN1S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of [1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is LMJJTCSPMQOMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c22-18-9-4-5-10-19(18)23-13-15-24(16-14-23)21(26)20-11-6-12-25(20)29(27,28)17-7-2-1-3-8-17/h1-5,7-10,20H,6,11-16H2.
What are the key properties of [1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
[1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 417.51 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 42702670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).