6,6-dimethyl-N-(4-phenoxyphenyl)sulfonyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide

C23H23NO4S2 — CID 166323322

IUPAC6,6-dimethyl-N-(4-phenoxyphenyl)sulfonyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide
SMILESCC1(C)CCc2c(C(=O)NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)csc2C1
InChIInChI=1S/C23H23NO4S2/c1-23(2)13-12-19-20(15-29-21(19)14-23)22(25)24-30(26,27)18-10-8-17(9-11-18)28-16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3,(H,24,25)
InChIKeyNPIXUKJTRQIOKK-UHFFFAOYSA-N
MW441.57 g/mol
LogP5.17
Rot. Bonds5

About 6,6-dimethyl-N-(4-phenoxyphenyl)sulfonyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide

6,6-dimethyl-N-(4-phenoxyphenyl)sulfonyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide (PubChem CID 166323322) has the molecular formula C23H23NO4S2 and a molecular weight of 441.57 g/mol. Its IUPAC name is 6,6-dimethyl-N-(4-phenoxyphenyl)sulfonyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6,6-dimethyl-N-(4-phenoxyphenyl)sulfonyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide
PubChem CID166323322
Molecular FormulaC23H23NO4S2
Molecular Weight441.57 g/mol
Exact Mass441.11
IUPAC Name6,6-dimethyl-N-(4-phenoxyphenyl)sulfonyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide
SMILESCC1(C)CCc2c(C(=O)NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)csc2C1
InChIInChI=1S/C23H23NO4S2/c1-23(2)13-12-19-20(15-29-21(19)14-23)22(25)24-30(26,27)18-10-8-17(9-11-18)28-16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3,(H,24,25)
InChIKeyNPIXUKJTRQIOKK-UHFFFAOYSA-N
XLogP5.17
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-N-(4-phenoxyphenyl)sulfonyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide?
The IUPAC name of 6,6-dimethyl-N-(4-phenoxyphenyl)sulfonyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide (CID 166323322) is 6,6-dimethyl-N-(4-phenoxyphenyl)sulfonyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6,6-dimethyl-N-(4-phenoxyphenyl)sulfonyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6,6-dimethyl-N-(4-phenoxyphenyl)sulfonyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide is CC1(C)CCc2c(C(=O)NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)csc2C1.
What is the InChIKey of 6,6-dimethyl-N-(4-phenoxyphenyl)sulfonyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide?
The InChIKey is NPIXUKJTRQIOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S2/c1-23(2)13-12-19-20(15-29-21(19)14-23)22(25)24-30(26,27)18-10-8-17(9-11-18)28-16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3,(H,24,25).
What are the key properties of 6,6-dimethyl-N-(4-phenoxyphenyl)sulfonyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide?
6,6-dimethyl-N-(4-phenoxyphenyl)sulfonyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide has a molecular weight of 441.57 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-N-(4-phenoxyphenyl)sulfonyl-5,7-dihydro-4H-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 166323322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).