N-[4-[(2,3-dimethylphenyl)sulfamoyl]phenyl]-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide

C28H25N3O5S2 — CID 43882964

IUPACN-[4-[(2,3-dimethylphenyl)sulfamoyl]phenyl]-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN3c4ccccc4-c4ccccc4S3(=O)=O)cc2)c1C
InChIInChI=1S/C28H25N3O5S2/c1-19-8-7-11-25(20(19)2)30-37(33,34)22-16-14-21(15-17-22)29-28(32)18-31-26-12-5-3-9-23(26)24-10-4-6-13-27(24)38(31,35)36/h3-17,30H,18H2,1-2H3,(H,29,32)
InChIKeyOFIDTBWBCSWERE-UHFFFAOYSA-N
MW547.66 g/mol
LogP4.92
Rot. Bonds6

About N-[4-[(2,3-dimethylphenyl)sulfamoyl]phenyl]-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide

N-[4-[(2,3-dimethylphenyl)sulfamoyl]phenyl]-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide (PubChem CID 43882964) has the molecular formula C28H25N3O5S2 and a molecular weight of 547.66 g/mol. Its IUPAC name is N-[4-[(2,3-dimethylphenyl)sulfamoyl]phenyl]-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide.

Molecular Properties

Compound NameN-[4-[(2,3-dimethylphenyl)sulfamoyl]phenyl]-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
PubChem CID43882964
Molecular FormulaC28H25N3O5S2
Molecular Weight547.66 g/mol
Exact Mass547.12
IUPAC NameN-[4-[(2,3-dimethylphenyl)sulfamoyl]phenyl]-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN3c4ccccc4-c4ccccc4S3(=O)=O)cc2)c1C
InChIInChI=1S/C28H25N3O5S2/c1-19-8-7-11-25(20(19)2)30-37(33,34)22-16-14-21(15-17-22)29-28(32)18-31-26-12-5-3-9-23(26)24-10-4-6-13-27(24)38(31,35)36/h3-17,30H,18H2,1-2H3,(H,29,32)
InChIKeyOFIDTBWBCSWERE-UHFFFAOYSA-N
XLogP4.92
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 43882858
N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 126189748
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43882953
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-[4-[(5-chloro-2-methoxyphenyl)sulfamoyl]phenyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 43882981
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-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 43882888
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 41333032
N-(4-butylphenyl)-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591979
N-[4-[(2,3-dimethylphenyl)sulfamoyl]phenyl]piperidine-1-carboxamide
CID 6459006
N-(2,6-dimethylphenyl)-2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 23610279

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,3-dimethylphenyl)sulfamoyl]phenyl]-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?
The IUPAC name of N-[4-[(2,3-dimethylphenyl)sulfamoyl]phenyl]-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide (CID 43882964) is N-[4-[(2,3-dimethylphenyl)sulfamoyl]phenyl]-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide.
What is the SMILES notation for N-[4-[(2,3-dimethylphenyl)sulfamoyl]phenyl]-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?
The canonical SMILES for N-[4-[(2,3-dimethylphenyl)sulfamoyl]phenyl]-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide is Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN3c4ccccc4-c4ccccc4S3(=O)=O)cc2)c1C.
What is the InChIKey of N-[4-[(2,3-dimethylphenyl)sulfamoyl]phenyl]-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?
The InChIKey is OFIDTBWBCSWERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5S2/c1-19-8-7-11-25(20(19)2)30-37(33,34)22-16-14-21(15-17-22)29-28(32)18-31-26-12-5-3-9-23(26)24-10-4-6-13-27(24)38(31,35)36/h3-17,30H,18H2,1-2H3,(H,29,32).
What are the key properties of N-[4-[(2,3-dimethylphenyl)sulfamoyl]phenyl]-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?
N-[4-[(2,3-dimethylphenyl)sulfamoyl]phenyl]-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide has a molecular weight of 547.66 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,3-dimethylphenyl)sulfamoyl]phenyl]-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide is sourced from PubChem (CID 43882964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).