1-(4-chlorophenyl)sulfonyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide

C21H22ClFN2O3S2 — CID 55447683

IUPAC1-(4-chlorophenyl)sulfonyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide
SMILESO=C(NC1CCSc2c(F)cccc21)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H22ClFN2O3S2/c22-15-4-6-16(7-5-15)30(27,28)25-11-8-14(9-12-25)21(26)24-19-10-13-29-20-17(19)2-1-3-18(20)23/h1-7,14,19H,8-13H2,(H,24,26)
InChIKeyBMYXJDKDLZZMSO-UHFFFAOYSA-N
MW469.00 g/mol
LogP4.23
Rot. Bonds4

About 1-(4-chlorophenyl)sulfonyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide

1-(4-chlorophenyl)sulfonyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide (PubChem CID 55447683) has the molecular formula C21H22ClFN2O3S2 and a molecular weight of 469.00 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide
PubChem CID55447683
Molecular FormulaC21H22ClFN2O3S2
Molecular Weight469.00 g/mol
Exact Mass468.07
IUPAC Name1-(4-chlorophenyl)sulfonyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide
SMILESO=C(NC1CCSc2c(F)cccc21)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H22ClFN2O3S2/c22-15-4-6-16(7-5-15)30(27,28)25-11-8-14(9-12-25)21(26)24-19-10-13-29-20-17(19)2-1-3-18(20)23/h1-7,14,19H,8-13H2,(H,24,26)
InChIKeyBMYXJDKDLZZMSO-UHFFFAOYSA-N
XLogP4.23
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.00
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 17475582
1-(4-chlorophenyl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
CID 3761947
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 40987349
1-(benzenesulfonyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]piperidine-4-carboxamide
CID 26002416
4-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-N-phenylpiperidine-1,4-dicarboxamide
CID 25488924
2-(4-chlorophenyl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 17484447
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide
CID 93302727
N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 26007669
N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 26007670
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-hydroxycyclopentane-1-carboxamide
CID 110014064
1-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 1077650
4-N-benzyl-1-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-1,4-dicarboxamide
CID 78892471

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide (CID 55447683) is 1-(4-chlorophenyl)sulfonyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide is O=C(NC1CCSc2c(F)cccc21)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide?
The InChIKey is BMYXJDKDLZZMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O3S2/c22-15-4-6-16(7-5-15)30(27,28)25-11-8-14(9-12-25)21(26)24-19-10-13-29-20-17(19)2-1-3-18(20)23/h1-7,14,19H,8-13H2,(H,24,26).
What are the key properties of 1-(4-chlorophenyl)sulfonyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide?
1-(4-chlorophenyl)sulfonyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide has a molecular weight of 469.00 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 55447683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).