1-(benzenesulfonyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide

C21H23FN2O3S2 — CID 26002416

About 1-(benzenesulfonyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide

1-(benzenesulfonyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide (PubChem CID 26002416) has the molecular formula C21H23FN2O3S2 and a molecular weight of 434.56 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide
• PubChem CID: 26002416
• Molecular Formula: C21H23FN2O3S2
• Molecular Weight: 434.56 g/mol
• Exact Mass: 434.11
• IUPAC Name: 1-(benzenesulfonyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide
• SMILES: O=C(N[C@H]1CCSc2ccc(F)cc21)C1CCN(S(=O)(=O)c2ccccc2)CC1
• InChI: InChI=1S/C21H23FN2O3S2/c22-16-6-7-20-18(14-16)19(10-13-28-20)23-21(25)15-8-11-24(12-9-15)29(26,27)17-4-2-1-3-5-17/h1-7,14-15,19H,8-13H2,(H,23,25)/t19-/m0/s1
• InChIKey: ZCQZSVUEAGGDCM-IBGZPJMESA-N
• XLogP: 3.58
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.56
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide?

The IUPAC name of 1-(benzenesulfonyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide (CID 26002416) is 1-(benzenesulfonyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-(benzenesulfonyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-(benzenesulfonyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide is O=C(N[C@H]1CCSc2ccc(F)cc21)C1CCN(S(=O)(=O)c2ccccc2)CC1.

What is the InChIKey of 1-(benzenesulfonyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide?

The InChIKey is ZCQZSVUEAGGDCM-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23FN2O3S2/c22-16-6-7-20-18(14-16)19(10-13-28-20)23-21(25)15-8-11-24(12-9-15)29(26,27)17-4-2-1-3-5-17/h1-7,14-15,19H,8-13H2,(H,23,25)/t19-/m0/s1.

What are the key properties of 1-(benzenesulfonyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide?

1-(benzenesulfonyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide has a molecular weight of 434.56 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 26002416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).