3-(benzenesulfonyl)-N-(1-benzylpiperidin-4-yl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide

C27H28N2O5S2 — CID 22092181

IUPAC3-(benzenesulfonyl)-N-(1-benzylpiperidin-4-yl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(=O)=O
InChIInChI=1S/C27H28N2O5S2/c30-27(28-21-14-16-29(17-15-21)18-20-8-3-1-4-9-20)23-12-7-13-24-26(23)25(19-35(24,31)32)36(33,34)22-10-5-2-6-11-22/h1-13,21,25H,14-19H2,(H,28,30)
InChIKeyAHRYSZONUBYHBZ-UHFFFAOYSA-N
MW524.66 g/mol
LogP3.38
Rot. Bonds6

About 3-(benzenesulfonyl)-N-(1-benzylpiperidin-4-yl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide

3-(benzenesulfonyl)-N-(1-benzylpiperidin-4-yl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide (PubChem CID 22092181) has the molecular formula C27H28N2O5S2 and a molecular weight of 524.66 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(1-benzylpiperidin-4-yl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(1-benzylpiperidin-4-yl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide
PubChem CID22092181
Molecular FormulaC27H28N2O5S2
Molecular Weight524.66 g/mol
Exact Mass524.14
IUPAC Name3-(benzenesulfonyl)-N-(1-benzylpiperidin-4-yl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(=O)=O
InChIInChI=1S/C27H28N2O5S2/c30-27(28-21-14-16-29(17-15-21)18-20-8-3-1-4-9-20)23-12-7-13-24-26(23)25(19-35(24,31)32)36(33,34)22-10-5-2-6-11-22/h1-13,21,25H,14-19H2,(H,28,30)
InChIKeyAHRYSZONUBYHBZ-UHFFFAOYSA-N
XLogP3.38
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(benzenesulfonyl)-1,1-dioxo-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzothiophene-4-carboxamide
CID 22092065
[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-(1-benzylpiperidin-4-yl)methanone
CID 70200812
3-(benzenesulfonyl)-N-[(3-methylphenyl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide
CID 22092212
[4-[3-(benzenesulfonyl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carbonyl]piperazin-1-yl]-phenylmethanone
CID 22092266
2-(aminomethyl)-N-(1-benzylpiperidin-4-yl)benzamide
CID 110451979
2-amino-N-(1-benzylpiperidin-4-yl)pyridine-3-carboxamide
CID 110451976
[3-(benzenesulfonyl)-1,1-dihydroxy-2,3-dihydro-1-benzothiophen-4-yl]-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone;hydrochloride
CID 70166958
2-anilino-N-(1-benzylpiperidin-4-yl)benzamide
CID 27673255
[2-[(1-benzylpiperidin-4-yl)carbamoyl]-6-fluorophenyl]carbamic acid
CID 68709667
N-(1-benzylpiperidin-4-yl)-2-cyclohexyl-3-oxo-1H-isoindole-4-carboxamide
CID 122175074
N-(1-benzylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
CID 20544688
3-N-(1-benzylpiperidin-4-yl)-2-fluoro-1-N-(4-fluorophenyl)benzene-1,3-dicarboxamide
CID 155425453

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(1-benzylpiperidin-4-yl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide?
The IUPAC name of 3-(benzenesulfonyl)-N-(1-benzylpiperidin-4-yl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide (CID 22092181) is 3-(benzenesulfonyl)-N-(1-benzylpiperidin-4-yl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(1-benzylpiperidin-4-yl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-(1-benzylpiperidin-4-yl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide is O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(=O)=O.
What is the InChIKey of 3-(benzenesulfonyl)-N-(1-benzylpiperidin-4-yl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide?
The InChIKey is AHRYSZONUBYHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S2/c30-27(28-21-14-16-29(17-15-21)18-20-8-3-1-4-9-20)23-12-7-13-24-26(23)25(19-35(24,31)32)36(33,34)22-10-5-2-6-11-22/h1-13,21,25H,14-19H2,(H,28,30).
What are the key properties of 3-(benzenesulfonyl)-N-(1-benzylpiperidin-4-yl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide?
3-(benzenesulfonyl)-N-(1-benzylpiperidin-4-yl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide has a molecular weight of 524.66 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(1-benzylpiperidin-4-yl)-1,1-dioxo-2,3-dihydro-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 22092181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).