N-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

C22H20N2O5S2 — CID 24596987

IUPACN-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)C2Cc3ccccc3S2)c1
InChIInChI=1S/C22H20N2O5S2/c1-29-19-8-4-3-7-16(19)24-31(27,28)15-10-11-18(25)17(13-15)23-22(26)21-12-14-6-2-5-9-20(14)30-21/h2-11,13,21,24-25H,12H2,1H3,(H,23,26)
InChIKeyPUVSFWLOLUWVGF-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.86
Rot. Bonds6

About N-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

N-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 24596987) has the molecular formula C22H20N2O5S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID24596987
Molecular FormulaC22H20N2O5S2
Molecular Weight456.55 g/mol
Exact Mass456.08
IUPAC NameN-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)C2Cc3ccccc3S2)c1
InChIInChI=1S/C22H20N2O5S2/c1-29-19-8-4-3-7-16(19)24-31(27,28)15-10-11-18(25)17(13-15)23-22(26)21-12-14-6-2-5-9-20(14)30-21/h2-11,13,21,24-25H,12H2,1H3,(H,23,26)
InChIKeyPUVSFWLOLUWVGF-UHFFFAOYSA-N
XLogP3.86
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(2-hydroxyphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51489865
N-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 55628742
6-chloro-N-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 42930090
N-(5-acetamido-2-methoxyphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42886816
(2R)-N-(2-fluoro-5-methylsulfonylphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 34188852
4-(dimethylamino)-N-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 35994119
2-ethoxy-N-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 43018799
N-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-methoxy-4-propan-2-yloxybenzamide
CID 55377881
N-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(oxolan-2-yl)propanamide
CID 55629222
N-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-methylfuran-3-carboxamide
CID 24588243
N-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-(4-methoxyphenoxy)propanamide
CID 46510189
N-(4-hydroxy-2-methylphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79001432

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 24596987) is N-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)C2Cc3ccccc3S2)c1.
What is the InChIKey of N-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is PUVSFWLOLUWVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S2/c1-29-19-8-4-3-7-16(19)24-31(27,28)15-10-11-18(25)17(13-15)23-22(26)21-12-14-6-2-5-9-20(14)30-21/h2-11,13,21,24-25H,12H2,1H3,(H,23,26).
What are the key properties of N-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24596987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).