5-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-methyl-1-benzofuran-2-carboxamide

C18H16ClNO5S — CID 31618564

IUPAC5-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-methyl-1-benzofuran-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)c2oc3ccc(Cl)cc3c2C)c1
InChIInChI=1S/C18H16ClNO5S/c1-3-26(23,24)12-5-6-15(21)14(9-12)20-18(22)17-10(2)13-8-11(19)4-7-16(13)25-17/h4-9,21H,3H2,1-2H3,(H,20,22)
InChIKeyNEBUWWJHBVANQA-UHFFFAOYSA-N
MW393.85 g/mol
LogP4.15
Rot. Bonds4

About 5-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-methyl-1-benzofuran-2-carboxamide

5-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 31618564) has the molecular formula C18H16ClNO5S and a molecular weight of 393.85 g/mol. Its IUPAC name is 5-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-methyl-1-benzofuran-2-carboxamide
PubChem CID31618564
Molecular FormulaC18H16ClNO5S
Molecular Weight393.85 g/mol
Exact Mass393.04
IUPAC Name5-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-methyl-1-benzofuran-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)c2oc3ccc(Cl)cc3c2C)c1
InChIInChI=1S/C18H16ClNO5S/c1-3-26(23,24)12-5-6-15(21)14(9-12)20-18(22)17-10(2)13-8-11(19)4-7-16(13)25-17/h4-9,21H,3H2,1-2H3,(H,20,22)
InChIKeyNEBUWWJHBVANQA-UHFFFAOYSA-N
XLogP4.15
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-methylbenzo[g][1]benzofuran-2-carboxamide
CID 31618289
5-chloro-N-[4-(dimethylsulfamoyl)phenyl]-3-methyl-1-benzofuran-2-carboxamide
CID 7581232
N-(2-bromophenyl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide
CID 27843870
3,5-dichloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-methoxybenzamide
CID 35978682
5-chloro-N-[2-(dimethylamino)phenyl]-3-methyl-1-benzofuran-2-carboxamide
CID 43063974
5-bromo-N-[2-chloro-5-(diethylsulfamoyl)phenyl]-3-methyl-1-benzofuran-2-carboxamide
CID 55343089
methyl 2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]benzoate
CID 974608
5-ethoxy-N-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-methyl-1-benzofuran-2-carboxamide
CID 24588190
N-(4-chloro-2-methylphenyl)-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 9344604
N-(5-chloro-2-methylphenyl)-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 9344840
2,4-dichloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-fluorobenzamide
CID 51206951
5-chloro-N-[2-(ethylamino)-2-oxoethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 17427942

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-methyl-1-benzofuran-2-carboxamide (CID 31618564) is 5-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-methyl-1-benzofuran-2-carboxamide is CCS(=O)(=O)c1ccc(O)c(NC(=O)c2oc3ccc(Cl)cc3c2C)c1.
What is the InChIKey of 5-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is NEBUWWJHBVANQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO5S/c1-3-26(23,24)12-5-6-15(21)14(9-12)20-18(22)17-10(2)13-8-11(19)4-7-16(13)25-17/h4-9,21H,3H2,1-2H3,(H,20,22).
What are the key properties of 5-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-methyl-1-benzofuran-2-carboxamide?
5-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 393.85 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 31618564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).