3-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-6-fluoro-1-benzothiophene-2-carboxamide

C19H18ClFN2O4S2 — CID 4101456

IUPAC3-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2sc3cc(F)ccc3c2Cl)c1
InChIInChI=1S/C19H18ClFN2O4S2/c1-3-23(4-2)29(26,27)12-6-8-15(24)14(10-12)22-19(25)18-17(20)13-7-5-11(21)9-16(13)28-18/h5-10,24H,3-4H2,1-2H3,(H,22,25)
InChIKeyALCSBLHFLZNAAH-UHFFFAOYSA-N
MW456.95 g/mol
LogP4.68
Rot. Bonds6

About 3-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-6-fluoro-1-benzothiophene-2-carboxamide

3-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 4101456) has the molecular formula C19H18ClFN2O4S2 and a molecular weight of 456.95 g/mol. Its IUPAC name is 3-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID4101456
Molecular FormulaC19H18ClFN2O4S2
Molecular Weight456.95 g/mol
Exact Mass456.04
IUPAC Name3-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2sc3cc(F)ccc3c2Cl)c1
InChIInChI=1S/C19H18ClFN2O4S2/c1-3-23(4-2)29(26,27)12-6-8-15(24)14(10-12)22-19(25)18-17(20)13-7-5-11(21)9-16(13)28-18/h5-10,24H,3-4H2,1-2H3,(H,22,25)
InChIKeyALCSBLHFLZNAAH-UHFFFAOYSA-N
XLogP4.68
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-6-fluoro-1-benzothiophene-2-carboxamide (CID 4101456) is 3-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-6-fluoro-1-benzothiophene-2-carboxamide is CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2sc3cc(F)ccc3c2Cl)c1.
What is the InChIKey of 3-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is ALCSBLHFLZNAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O4S2/c1-3-23(4-2)29(26,27)12-6-8-15(24)14(10-12)22-19(25)18-17(20)13-7-5-11(21)9-16(13)28-18/h5-10,24H,3-4H2,1-2H3,(H,22,25).
What are the key properties of 3-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-6-fluoro-1-benzothiophene-2-carboxamide?
3-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 456.95 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4101456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).