N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C21H19ClN2O4S2 — CID 5012901

IUPACN-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1O)c1cc2c(s1)CCCC2
InChIInChI=1S/C21H19ClN2O4S2/c22-15-6-2-3-7-16(15)24-30(27,28)14-9-10-18(25)17(12-14)23-21(26)20-11-13-5-1-4-8-19(13)29-20/h2-3,6-7,9-12,24-25H,1,4-5,8H2,(H,23,26)
InChIKeyXHWUWHRERIMXHZ-UHFFFAOYSA-N
MW462.98 g/mol
LogP5.04
Rot. Bonds5

About N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 5012901) has the molecular formula C21H19ClN2O4S2 and a molecular weight of 462.98 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID5012901
Molecular FormulaC21H19ClN2O4S2
Molecular Weight462.98 g/mol
Exact Mass462.05
IUPAC NameN-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1O)c1cc2c(s1)CCCC2
InChIInChI=1S/C21H19ClN2O4S2/c22-15-6-2-3-7-16(15)24-30(27,28)14-9-10-18(25)17(12-14)23-21(26)20-11-13-5-1-4-8-19(13)29-20/h2-3,6-7,9-12,24-25H,1,4-5,8H2,(H,23,26)
InChIKeyXHWUWHRERIMXHZ-UHFFFAOYSA-N
XLogP5.04
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.98
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-2,4-difluorobenzamide
CID 4129647
3,6-dichloro-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxy-phenyl]benzothiophene-2-carboxamide
CID 4112897
4-[(5-chlorothiophen-2-yl)sulfonylamino]-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)benzamide
CID 4593375
4-(1-azepanylsulfonyl)-N-[5-[(4-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]benzamide
CID 4659956
N-[5-[(4-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-2,4-difluorobenzamide
CID 3666144
3-chloro-N-[3-[(2-methoxyphenyl)sulfamoyl]phenyl]-1-benzothiophene-2-carboxamide
CID 4880279
2-[(5-chlorothiophen-2-yl)sulfonylamino]-N-(2-hydroxyphenyl)benzamide
CID 40140719
Cambridge id 6676395
CID 40569558
N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 35978756
5-ethyl-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-methylthiophene-2-carboxamide
CID 39959659
3-chloro-N-(2-hydroxyphenyl)-1-benzothiophene-2-carboxamide
CID 732272
3-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 4101456

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 5012901) is N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is O=C(Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1O)c1cc2c(s1)CCCC2.
What is the InChIKey of N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is XHWUWHRERIMXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4S2/c22-15-6-2-3-7-16(15)24-30(27,28)14-9-10-18(25)17(12-14)23-21(26)20-11-13-5-1-4-8-19(13)29-20/h2-3,6-7,9-12,24-25H,1,4-5,8H2,(H,23,26).
What are the key properties of N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 462.98 g/mol, XLogP of 5.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5012901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).