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

C21H23BrN2O3S2 — CID 24603586

IUPAC1-(4-bromophenyl)sulfonyl-N-(3,4-dihydro-2H-thiochromen-4-yl)piperidine-3-carboxamide
SMILESO=C(NC1CCSc2ccccc21)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C21H23BrN2O3S2/c22-16-7-9-17(10-8-16)29(26,27)24-12-3-4-15(14-24)21(25)23-19-11-13-28-20-6-2-1-5-18(19)20/h1-2,5-10,15,19H,3-4,11-14H2,(H,23,25)
InChIKeySVTBFJGOMGWFLX-UHFFFAOYSA-N
MW495.46 g/mol
LogP4.20
Rot. Bonds4

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

1-(4-bromophenyl)sulfonyl-N-(3,4-dihydro-2H-thiochromen-4-yl)piperidine-3-carboxamide (PubChem CID 24603586) has the molecular formula C21H23BrN2O3S2 and a molecular weight of 495.46 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-N-(3,4-dihydro-2H-thiochromen-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-N-(3,4-dihydro-2H-thiochromen-4-yl)piperidine-3-carboxamide
PubChem CID24603586
Molecular FormulaC21H23BrN2O3S2
Molecular Weight495.46 g/mol
Exact Mass494.03
IUPAC Name1-(4-bromophenyl)sulfonyl-N-(3,4-dihydro-2H-thiochromen-4-yl)piperidine-3-carboxamide
SMILESO=C(NC1CCSc2ccccc21)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C21H23BrN2O3S2/c22-16-7-9-17(10-8-16)29(26,27)24-12-3-4-15(14-24)21(25)23-19-11-13-28-20-6-2-1-5-18(19)20/h1-2,5-10,15,19H,3-4,11-14H2,(H,23,25)
InChIKeySVTBFJGOMGWFLX-UHFFFAOYSA-N
XLogP4.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 40987349
(3R)-1-(4-bromophenyl)sulfonyl-N-cyclopropylpiperidine-3-carboxamide
CID 41302436
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 8891035
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 129420688
(3S)-1-(benzenesulfonyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide
CID 35763626
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-3-carboxamide
CID 93302727
1-(cyclopropanecarbonyl)-N-(3,4-dihydro-2H-thiochromen-4-yl)piperidine-3-carboxamide
CID 51103447
1-(4-bromophenyl)sulfonyl-N-(4-methylcyclohexyl)piperidine-3-carboxamide
CID 24606231
(3S)-1-(4-bromophenyl)sulfonyl-N-(2-methylphenyl)piperidine-3-carboxamide
CID 41302253
(3R)-1-(4-bromophenyl)sulfonyl-N-(2-methylphenyl)piperidine-3-carboxamide
CID 41302252
(2S)-2-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-phenylacetic acid
CID 119028557
1-(4-bromophenyl)sulfonyl-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide
CID 51071388

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-N-(3,4-dihydro-2H-thiochromen-4-yl)piperidine-3-carboxamide?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-N-(3,4-dihydro-2H-thiochromen-4-yl)piperidine-3-carboxamide (CID 24603586) is 1-(4-bromophenyl)sulfonyl-N-(3,4-dihydro-2H-thiochromen-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-N-(3,4-dihydro-2H-thiochromen-4-yl)piperidine-3-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-N-(3,4-dihydro-2H-thiochromen-4-yl)piperidine-3-carboxamide is O=C(NC1CCSc2ccccc21)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-N-(3,4-dihydro-2H-thiochromen-4-yl)piperidine-3-carboxamide?
The InChIKey is SVTBFJGOMGWFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O3S2/c22-16-7-9-17(10-8-16)29(26,27)24-12-3-4-15(14-24)21(25)23-19-11-13-28-20-6-2-1-5-18(19)20/h1-2,5-10,15,19H,3-4,11-14H2,(H,23,25).
What are the key properties of 1-(4-bromophenyl)sulfonyl-N-(3,4-dihydro-2H-thiochromen-4-yl)piperidine-3-carboxamide?
1-(4-bromophenyl)sulfonyl-N-(3,4-dihydro-2H-thiochromen-4-yl)piperidine-3-carboxamide has a molecular weight of 495.46 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-N-(3,4-dihydro-2H-thiochromen-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 24603586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).