N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-piperidin-1-ylsulfonylbenzamide

C21H24N2O3S2 — CID 8891035

IUPACN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-piperidin-1-ylsulfonylbenzamide
SMILESO=C(N[C@@H]1CCSc2ccccc21)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H24N2O3S2/c24-21(22-19-12-15-27-20-7-3-2-6-18(19)20)16-8-10-17(11-9-16)28(25,26)23-13-4-1-5-14-23/h2-3,6-11,19H,1,4-5,12-15H2,(H,22,24)/t19-/m1/s1
InChIKeyFXZBBWKGUSMRCY-LJQANCHMSA-N
MW416.57 g/mol
LogP3.83
Rot. Bonds4

About N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-piperidin-1-ylsulfonylbenzamide

N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 8891035) has the molecular formula C21H24N2O3S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-piperidin-1-ylsulfonylbenzamide
PubChem CID8891035
Molecular FormulaC21H24N2O3S2
Molecular Weight416.57 g/mol
Exact Mass416.12
IUPAC NameN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-piperidin-1-ylsulfonylbenzamide
SMILESO=C(N[C@@H]1CCSc2ccccc21)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H24N2O3S2/c24-21(22-19-12-15-27-20-7-3-2-6-18(19)20)16-8-10-17(11-9-16)28(25,26)23-13-4-1-5-14-23/h2-3,6-11,19H,1,4-5,12-15H2,(H,22,24)/t19-/m1/s1
InChIKeyFXZBBWKGUSMRCY-LJQANCHMSA-N
XLogP3.83
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 129420688
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 17475582
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 41170038
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 40987349
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 40985121
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 7678519
1-(4-bromophenyl)sulfonyl-N-(3,4-dihydro-2H-thiochromen-4-yl)piperidine-3-carboxamide
CID 24603586
4-morpholin-4-ylsulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2450785
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(prop-2-enylsulfamoyl)benzamide
CID 41041142
N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 26002414
3-(4-piperidin-1-ylsulfonylphenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 46385955
N-(2,3-dihydro-1H-inden-1-yl)-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 51273599

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-piperidin-1-ylsulfonylbenzamide (CID 8891035) is N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-piperidin-1-ylsulfonylbenzamide is O=C(N[C@@H]1CCSc2ccccc21)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-piperidin-1-ylsulfonylbenzamide?
The InChIKey is FXZBBWKGUSMRCY-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24N2O3S2/c24-21(22-19-12-15-27-20-7-3-2-6-18(19)20)16-8-10-17(11-9-16)28(25,26)23-13-4-1-5-14-23/h2-3,6-11,19H,1,4-5,12-15H2,(H,22,24)/t19-/m1/s1.
What are the key properties of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-piperidin-1-ylsulfonylbenzamide?
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 416.57 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 8891035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).