4-fluoro-3-methyl-N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]benzenesulfonamide

C17H25FN2O2S2 — CID 100682994

IUPAC4-fluoro-3-methyl-N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC2CCN([C@H]3CCSC3)CC2)ccc1F
InChIInChI=1S/C17H25FN2O2S2/c1-13-10-16(2-3-17(13)18)24(21,22)19-11-14-4-7-20(8-5-14)15-6-9-23-12-15/h2-3,10,14-15,19H,4-9,11-12H2,1H3/t15-/m0/s1
InChIKeyHJTKWIRHNVUENE-HNNXBMFYSA-N
MW372.53 g/mol
LogP2.63
Rot. Bonds5

About 4-fluoro-3-methyl-N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]benzenesulfonamide

4-fluoro-3-methyl-N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]benzenesulfonamide (PubChem CID 100682994) has the molecular formula C17H25FN2O2S2 and a molecular weight of 372.53 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]benzenesulfonamide
PubChem CID100682994
Molecular FormulaC17H25FN2O2S2
Molecular Weight372.53 g/mol
Exact Mass372.13
IUPAC Name4-fluoro-3-methyl-N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC2CCN([C@H]3CCSC3)CC2)ccc1F
InChIInChI=1S/C17H25FN2O2S2/c1-13-10-16(2-3-17(13)18)24(21,22)19-11-14-4-7-20(8-5-14)15-6-9-23-12-15/h2-3,10,14-15,19H,4-9,11-12H2,1H3/t15-/m0/s1
InChIKeyHJTKWIRHNVUENE-HNNXBMFYSA-N
XLogP2.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-3-methyl-N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]benzenesulfonamide (CID 100682994) is 4-fluoro-3-methyl-N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-methyl-N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-methyl-N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]benzenesulfonamide is Cc1cc(S(=O)(=O)NCC2CCN([C@H]3CCSC3)CC2)ccc1F.
What is the InChIKey of 4-fluoro-3-methyl-N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]benzenesulfonamide?
The InChIKey is HJTKWIRHNVUENE-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25FN2O2S2/c1-13-10-16(2-3-17(13)18)24(21,22)19-11-14-4-7-20(8-5-14)15-6-9-23-12-15/h2-3,10,14-15,19H,4-9,11-12H2,1H3/t15-/m0/s1.
What are the key properties of 4-fluoro-3-methyl-N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]benzenesulfonamide?
4-fluoro-3-methyl-N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]benzenesulfonamide has a molecular weight of 372.53 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 100682994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).