N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

C22H18ClN3O6S2 — CID 126189748

IUPACN-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C22H18ClN3O6S2/c1-14-18(23)6-4-7-19(14)25-33(29,30)16-11-9-15(10-12-16)24-21(27)13-26-22(28)17-5-2-3-8-20(17)34(26,31)32/h2-12,25H,13H2,1H3,(H,24,27)
InChIKeyTVTHRHFWEMRDPG-UHFFFAOYSA-N
MW519.99 g/mol
LogP3.23
Rot. Bonds6

About N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 126189748) has the molecular formula C22H18ClN3O6S2 and a molecular weight of 519.99 g/mol. Its IUPAC name is N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID126189748
Molecular FormulaC22H18ClN3O6S2
Molecular Weight519.99 g/mol
Exact Mass519.03
IUPAC NameN-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C22H18ClN3O6S2/c1-14-18(23)6-4-7-19(14)25-33(29,30)16-11-9-15(10-12-16)24-21(27)13-26-22(28)17-5-2-3-8-20(17)34(26,31)32/h2-12,25H,13H2,1H3,(H,24,27)
InChIKeyTVTHRHFWEMRDPG-UHFFFAOYSA-N
XLogP3.23
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.99
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(2,3-dimethylphenyl)sulfamoyl]phenyl]-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 43882964
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 41333032
N-(2,3-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 959550
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43882953
N-(4-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 847960
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]acetamide
CID 43882946
N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 43882923
N-(2-methyl-3-nitrophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 2210518
N-[4-[(5-chloro-2-methoxyphenyl)sulfamoyl]phenyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 43882981
2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzenethiolate
CID 135787655
2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 43882858
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43880869

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 126189748) is N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is TVTHRHFWEMRDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O6S2/c1-14-18(23)6-4-7-19(14)25-33(29,30)16-11-9-15(10-12-16)24-21(27)13-26-22(28)17-5-2-3-8-20(17)34(26,31)32/h2-12,25H,13H2,1H3,(H,24,27).
What are the key properties of N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 519.99 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 126189748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).