3-(benzenesulfonyl)-1,1-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1-benzothiophene-4-carboxamide

C22H24N2O6S2 — CID 22092071

IUPAC3-(benzenesulfonyl)-1,1-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1-benzothiophene-4-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(=O)=O
InChIInChI=1S/C22H24N2O6S2/c25-20-11-5-13-24(20)14-6-12-23-22(26)17-9-4-10-18-21(17)19(15-31(18,27)28)32(29,30)16-7-2-1-3-8-16/h1-4,7-10,19H,5-6,11-15H2,(H,23,26)
InChIKeyVLOVKCCGMBKPEH-UHFFFAOYSA-N
MW476.58 g/mol
LogP1.73
Rot. Bonds7

About 3-(benzenesulfonyl)-1,1-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1-benzothiophene-4-carboxamide

3-(benzenesulfonyl)-1,1-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1-benzothiophene-4-carboxamide (PubChem CID 22092071) has the molecular formula C22H24N2O6S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1,1-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1-benzothiophene-4-carboxamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1,1-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1-benzothiophene-4-carboxamide
PubChem CID22092071
Molecular FormulaC22H24N2O6S2
Molecular Weight476.58 g/mol
Exact Mass476.11
IUPAC Name3-(benzenesulfonyl)-1,1-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1-benzothiophene-4-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(=O)=O
InChIInChI=1S/C22H24N2O6S2/c25-20-11-5-13-24(20)14-6-12-23-22(26)17-9-4-10-18-21(17)19(15-31(18,27)28)32(29,30)16-7-2-1-3-8-16/h1-4,7-10,19H,5-6,11-15H2,(H,23,26)
InChIKeyVLOVKCCGMBKPEH-UHFFFAOYSA-N
XLogP1.73
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1,1-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1-benzothiophene-4-carboxamide?
The IUPAC name of 3-(benzenesulfonyl)-1,1-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1-benzothiophene-4-carboxamide (CID 22092071) is 3-(benzenesulfonyl)-1,1-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1-benzothiophene-4-carboxamide.
What is the SMILES notation for 3-(benzenesulfonyl)-1,1-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1-benzothiophene-4-carboxamide?
The canonical SMILES for 3-(benzenesulfonyl)-1,1-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1-benzothiophene-4-carboxamide is O=C(NCCCN1CCCC1=O)c1cccc2c1C(S(=O)(=O)c1ccccc1)CS2(=O)=O.
What is the InChIKey of 3-(benzenesulfonyl)-1,1-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1-benzothiophene-4-carboxamide?
The InChIKey is VLOVKCCGMBKPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S2/c25-20-11-5-13-24(20)14-6-12-23-22(26)17-9-4-10-18-21(17)19(15-31(18,27)28)32(29,30)16-7-2-1-3-8-16/h1-4,7-10,19H,5-6,11-15H2,(H,23,26).
What are the key properties of 3-(benzenesulfonyl)-1,1-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1-benzothiophene-4-carboxamide?
3-(benzenesulfonyl)-1,1-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1-benzothiophene-4-carboxamide has a molecular weight of 476.58 g/mol, XLogP of 1.73, 7 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-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 22092071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).