3-(benzenesulfonyl)-1,1-dioxo-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzothiophene-4-carboxamide

C22H26N2O5S2 — CID 22092065

IUPAC3-(benzenesulfonyl)-1,1-dioxo-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzothiophene-4-carboxamide
SMILESO=C(NCCN1CCCCC1)c1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(=O)=O
InChIInChI=1S/C22H26N2O5S2/c25-22(23-12-15-24-13-5-2-6-14-24)18-10-7-11-19-21(18)20(16-30(19,26)27)31(28,29)17-8-3-1-4-9-17/h1,3-4,7-11,20H,2,5-6,12-16H2,(H,23,25)
InChIKeySJCJQVNXUXYIJT-UHFFFAOYSA-N
MW462.59 g/mol
LogP2.20
Rot. Bonds6

About 3-(benzenesulfonyl)-1,1-dioxo-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzothiophene-4-carboxamide

3-(benzenesulfonyl)-1,1-dioxo-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzothiophene-4-carboxamide (PubChem CID 22092065) has the molecular formula C22H26N2O5S2 and a molecular weight of 462.59 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1,1-dioxo-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzothiophene-4-carboxamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1,1-dioxo-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzothiophene-4-carboxamide
PubChem CID22092065
Molecular FormulaC22H26N2O5S2
Molecular Weight462.59 g/mol
Exact Mass462.13
IUPAC Name3-(benzenesulfonyl)-1,1-dioxo-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzothiophene-4-carboxamide
SMILESO=C(NCCN1CCCCC1)c1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(=O)=O
InChIInChI=1S/C22H26N2O5S2/c25-22(23-12-15-24-13-5-2-6-14-24)18-10-7-11-19-21(18)20(16-30(19,26)27)31(28,29)17-8-3-1-4-9-17/h1,3-4,7-11,20H,2,5-6,12-16H2,(H,23,25)
InChIKeySJCJQVNXUXYIJT-UHFFFAOYSA-N
XLogP2.20
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1,1-dioxo-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzothiophene-4-carboxamide?
The IUPAC name of 3-(benzenesulfonyl)-1,1-dioxo-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzothiophene-4-carboxamide (CID 22092065) is 3-(benzenesulfonyl)-1,1-dioxo-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzothiophene-4-carboxamide.
What is the SMILES notation for 3-(benzenesulfonyl)-1,1-dioxo-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzothiophene-4-carboxamide?
The canonical SMILES for 3-(benzenesulfonyl)-1,1-dioxo-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzothiophene-4-carboxamide is O=C(NCCN1CCCCC1)c1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(=O)=O.
What is the InChIKey of 3-(benzenesulfonyl)-1,1-dioxo-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzothiophene-4-carboxamide?
The InChIKey is SJCJQVNXUXYIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S2/c25-22(23-12-15-24-13-5-2-6-14-24)18-10-7-11-19-21(18)20(16-30(19,26)27)31(28,29)17-8-3-1-4-9-17/h1,3-4,7-11,20H,2,5-6,12-16H2,(H,23,25).
What are the key properties of 3-(benzenesulfonyl)-1,1-dioxo-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzothiophene-4-carboxamide?
3-(benzenesulfonyl)-1,1-dioxo-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzothiophene-4-carboxamide has a molecular weight of 462.59 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1,1-dioxo-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 22092065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).