4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(phenylsulfamoyl)benzamide

C22H18ClN3O4S2 — CID 100540799

IUPAC4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(phenylsulfamoyl)benzamide
SMILESCCn1c(=O)sc2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccccc4)c3)ccc21
InChIInChI=1S/C22H18ClN3O4S2/c1-2-26-18-11-9-16(13-19(18)31-22(26)28)24-21(27)14-8-10-17(23)20(12-14)32(29,30)25-15-6-4-3-5-7-15/h3-13,25H,2H2,1H3,(H,24,27)
InChIKeyBXMYOELNBQSBDH-UHFFFAOYSA-N
MW487.99 g/mol
LogP4.79
Rot. Bonds6

About 4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(phenylsulfamoyl)benzamide

4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(phenylsulfamoyl)benzamide (PubChem CID 100540799) has the molecular formula C22H18ClN3O4S2 and a molecular weight of 487.99 g/mol. Its IUPAC name is 4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(phenylsulfamoyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(phenylsulfamoyl)benzamide
PubChem CID100540799
Molecular FormulaC22H18ClN3O4S2
Molecular Weight487.99 g/mol
Exact Mass487.04
IUPAC Name4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(phenylsulfamoyl)benzamide
SMILESCCn1c(=O)sc2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccccc4)c3)ccc21
InChIInChI=1S/C22H18ClN3O4S2/c1-2-26-18-11-9-16(13-19(18)31-22(26)28)24-21(27)14-8-10-17(23)20(12-14)32(29,30)25-15-6-4-3-5-7-15/h3-13,25H,2H2,1H3,(H,24,27)
InChIKeyBXMYOELNBQSBDH-UHFFFAOYSA-N
XLogP4.79
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-3-[(2,5-dimethylphenyl)sulfamoyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide
CID 100540873
4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 100541317
3-(azepan-1-ylsulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 100541294
4-chloro-N-(3-chloro-4-methylphenyl)-3-(phenylsulfamoyl)benzamide
CID 3951767
4-[benzenesulfonyl(methyl)amino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide
CID 100539664
4-chloro-N-(3,4-difluorophenyl)-3-(phenylsulfamoyl)benzamide
CID 2304457
4-chloro-3-[(4-methoxyphenyl)sulfamoyl]-N-phenylbenzamide
CID 1102140
4-[(4-chlorophenyl)sulfonyl-methylamino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide
CID 100540586
4-chloro-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 100529582
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(phenylsulfamoyl)benzamide
CID 4320437
4-chloro-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-(phenylsulfamoyl)benzamide
CID 5028391
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 100540127

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(phenylsulfamoyl)benzamide?
The IUPAC name of 4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(phenylsulfamoyl)benzamide (CID 100540799) is 4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(phenylsulfamoyl)benzamide.
What is the SMILES notation for 4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(phenylsulfamoyl)benzamide?
The canonical SMILES for 4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(phenylsulfamoyl)benzamide is CCn1c(=O)sc2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccccc4)c3)ccc21.
What is the InChIKey of 4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(phenylsulfamoyl)benzamide?
The InChIKey is BXMYOELNBQSBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O4S2/c1-2-26-18-11-9-16(13-19(18)31-22(26)28)24-21(27)14-8-10-17(23)20(12-14)32(29,30)25-15-6-4-3-5-7-15/h3-13,25H,2H2,1H3,(H,24,27).
What are the key properties of 4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(phenylsulfamoyl)benzamide?
4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(phenylsulfamoyl)benzamide has a molecular weight of 487.99 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(phenylsulfamoyl)benzamide is sourced from PubChem (CID 100540799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).