[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methyl-1-nitrosothian-4-yl)methanone

C17H23FN2O4S2 — CID 134374160

IUPAC[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methyl-1-nitrosothian-4-yl)methanone
SMILESCS1(N=O)CCC(C(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C17H23FN2O4S2/c1-25(19-22)10-7-13(8-11-25)17(21)20-9-6-16(12-20)26(23,24)15-4-2-14(18)3-5-15/h2-5,13,16H,6-12H2,1H3
InChIKeyXLSPPWNUKFGCCL-UHFFFAOYSA-N
MW402.51 g/mol
LogP2.73
Rot. Bonds4

About [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methyl-1-nitrosothian-4-yl)methanone

[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methyl-1-nitrosothian-4-yl)methanone (PubChem CID 134374160) has the molecular formula C17H23FN2O4S2 and a molecular weight of 402.51 g/mol. Its IUPAC name is [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methyl-1-nitrosothian-4-yl)methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methyl-1-nitrosothian-4-yl)methanone
PubChem CID134374160
Molecular FormulaC17H23FN2O4S2
Molecular Weight402.51 g/mol
Exact Mass402.11
IUPAC Name[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methyl-1-nitrosothian-4-yl)methanone
SMILESCS1(N=O)CCC(C(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C17H23FN2O4S2/c1-25(19-22)10-7-13(8-11-25)17(21)20-9-6-16(12-20)26(23,24)15-4-2-14(18)3-5-15/h2-5,13,16H,6-12H2,1H3
InChIKeyXLSPPWNUKFGCCL-UHFFFAOYSA-N
XLogP2.73
TPSA83.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]propan-1-one
CID 57396619
(3,4-dihydroxypiperidin-1-yl)-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone
CID 134374430
2-ethyl-1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one
CID 145184231
tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 72660054
[(1S)-cyclohex-3-en-1-yl]-[(3S)-3-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone
CID 99882951
(3S)-3-(benzenesulfonyl)-N-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 97354940
1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 71809175
(4-fluorophenyl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone
CID 90589559
[(1R)-cyclohex-3-en-1-yl]-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]methanone
CID 97417335
4-(4-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperidine-1-carboxamide
CID 90589838
[3-(benzenesulfonyl)pyrrolidin-1-yl]-spiro[3.5]nonan-7-ylmethanone
CID 154870125
1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]pentan-1-one
CID 90589548

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methyl-1-nitrosothian-4-yl)methanone?
The IUPAC name of [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methyl-1-nitrosothian-4-yl)methanone (CID 134374160) is [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methyl-1-nitrosothian-4-yl)methanone.
What is the SMILES notation for [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methyl-1-nitrosothian-4-yl)methanone?
The canonical SMILES for [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methyl-1-nitrosothian-4-yl)methanone is CS1(N=O)CCC(C(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)C2)CC1.
What is the InChIKey of [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methyl-1-nitrosothian-4-yl)methanone?
The InChIKey is XLSPPWNUKFGCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O4S2/c1-25(19-22)10-7-13(8-11-25)17(21)20-9-6-16(12-20)26(23,24)15-4-2-14(18)3-5-15/h2-5,13,16H,6-12H2,1H3.
What are the key properties of [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methyl-1-nitrosothian-4-yl)methanone?
[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methyl-1-nitrosothian-4-yl)methanone has a molecular weight of 402.51 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methyl-1-nitrosothian-4-yl)methanone is sourced from PubChem (CID 134374160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).