N-[1-(1-benzofuran-2-yl)ethyl]-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide

C22H23BrN2O4S — CID 46696379

IUPACN-[1-(1-benzofuran-2-yl)ethyl]-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide
SMILESCC(NC(=O)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)c1cc2ccccc2o1
InChIInChI=1S/C22H23BrN2O4S/c1-15(21-13-16-5-2-3-7-20(16)29-21)24-22(26)17-6-4-12-25(14-17)30(27,28)19-10-8-18(23)9-11-19/h2-3,5,7-11,13,15,17H,4,6,12,14H2,1H3,(H,24,26)
InChIKeyQVGDBTYOBQBCBJ-UHFFFAOYSA-N
MW491.41 g/mol
LogP4.47
Rot. Bonds5

About N-[1-(1-benzofuran-2-yl)ethyl]-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide

N-[1-(1-benzofuran-2-yl)ethyl]-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 46696379) has the molecular formula C22H23BrN2O4S and a molecular weight of 491.41 g/mol. Its IUPAC name is N-[1-(1-benzofuran-2-yl)ethyl]-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1-benzofuran-2-yl)ethyl]-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID46696379
Molecular FormulaC22H23BrN2O4S
Molecular Weight491.41 g/mol
Exact Mass490.06
IUPAC NameN-[1-(1-benzofuran-2-yl)ethyl]-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide
SMILESCC(NC(=O)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)c1cc2ccccc2o1
InChIInChI=1S/C22H23BrN2O4S/c1-15(21-13-16-5-2-3-7-20(16)29-21)24-22(26)17-6-4-12-25(14-17)30(27,28)19-10-8-18(23)9-11-19/h2-3,5,7-11,13,15,17H,4,6,12,14H2,1H3,(H,24,26)
InChIKeyQVGDBTYOBQBCBJ-UHFFFAOYSA-N
XLogP4.47
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(benzenesulfonyl)-N-[1-(1-benzofuran-2-yl)ethyl]piperidine-4-carboxamide
CID 55389739
(3R)-1-(4-bromophenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 100800595
(3R)-1-(4-bromophenyl)sulfonyl-N-[(2R)-pentan-2-yl]piperidine-3-carboxamide
CID 41302198
N-[1-(1-benzofuran-2-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 51321017
(3R)-1-naphthalen-2-ylsulfonyl-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 40591179
(3S)-1-naphthalen-2-ylsulfonyl-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 40591181
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 39878026
(2S)-2-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-phenylacetic acid
CID 119028557
1-(benzenesulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 51179844
(3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073136
N-[1-(2-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168121
1-(4-bromophenyl)sulfonyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide
CID 55508170

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide (CID 46696379) is N-[1-(1-benzofuran-2-yl)ethyl]-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[1-(1-benzofuran-2-yl)ethyl]-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[1-(1-benzofuran-2-yl)ethyl]-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide is CC(NC(=O)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)c1cc2ccccc2o1.
What is the InChIKey of N-[1-(1-benzofuran-2-yl)ethyl]-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is QVGDBTYOBQBCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O4S/c1-15(21-13-16-5-2-3-7-20(16)29-21)24-22(26)17-6-4-12-25(14-17)30(27,28)19-10-8-18(23)9-11-19/h2-3,5,7-11,13,15,17H,4,6,12,14H2,1H3,(H,24,26).
What are the key properties of N-[1-(1-benzofuran-2-yl)ethyl]-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide?
N-[1-(1-benzofuran-2-yl)ethyl]-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 491.41 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzofuran-2-yl)ethyl]-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 46696379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).