N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-piperidin-1-ylsulfonylbenzamide

C21H23FN2O3S2 — CID 17475582

IUPACN-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-piperidin-1-ylsulfonylbenzamide
SMILESO=C(NC1CCSc2c(F)cccc21)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H23FN2O3S2/c22-18-6-4-5-17-19(11-14-28-20(17)18)23-21(25)15-7-9-16(10-8-15)29(26,27)24-12-2-1-3-13-24/h4-10,19H,1-3,11-14H2,(H,23,25)
InChIKeyXKGSGBZTQLVOJW-UHFFFAOYSA-N
MW434.56 g/mol
LogP3.97
Rot. Bonds4

About N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-piperidin-1-ylsulfonylbenzamide

N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 17475582) has the molecular formula C21H23FN2O3S2 and a molecular weight of 434.56 g/mol. Its IUPAC name is N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-piperidin-1-ylsulfonylbenzamide
PubChem CID17475582
Molecular FormulaC21H23FN2O3S2
Molecular Weight434.56 g/mol
Exact Mass434.11
IUPAC NameN-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-piperidin-1-ylsulfonylbenzamide
SMILESO=C(NC1CCSc2c(F)cccc21)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H23FN2O3S2/c22-18-6-4-5-17-19(11-14-28-20(17)18)23-21(25)15-7-9-16(10-8-15)29(26,27)24-12-2-1-3-13-24/h4-10,19H,1-3,11-14H2,(H,23,25)
InChIKeyXKGSGBZTQLVOJW-UHFFFAOYSA-N
XLogP3.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 8891035
1-(4-chlorophenyl)sulfonyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide
CID 55447683
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(methylsulfamoyl)benzamide
CID 55462599
4-(dimethylsulfamoyl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26007631
4-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 17478139
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 129420688
4-cyano-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26006701
2-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 42921932
4-(diethylamino)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 25393472
N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 26002414
3-(diethylsulfamoyl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 17477542
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 41170038

Frequently Asked Questions

What is the IUPAC name of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-piperidin-1-ylsulfonylbenzamide (CID 17475582) is N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-piperidin-1-ylsulfonylbenzamide is O=C(NC1CCSc2c(F)cccc21)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-piperidin-1-ylsulfonylbenzamide?
The InChIKey is XKGSGBZTQLVOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3S2/c22-18-6-4-5-17-19(11-14-28-20(17)18)23-21(25)15-7-9-16(10-8-15)29(26,27)24-12-2-1-3-13-24/h4-10,19H,1-3,11-14H2,(H,23,25).
What are the key properties of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-piperidin-1-ylsulfonylbenzamide?
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 434.56 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 17475582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).