N-(4-chlorophenyl)-1,1,3-trioxo-1,2-benzothiazole-2-carboxamide

C14H9ClN2O4S — CID 139811353

IUPACN-(4-chlorophenyl)-1,1,3-trioxo-1,2-benzothiazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C14H9ClN2O4S/c15-9-5-7-10(8-6-9)16-14(19)17-13(18)11-3-1-2-4-12(11)22(17,20)21/h1-8H,(H,16,19)
InChIKeyXTWAHAIYJCJLJL-UHFFFAOYSA-N
MW336.76 g/mol
LogP2.72
Rot. Bonds1

About N-(4-chlorophenyl)-1,1,3-trioxo-1,2-benzothiazole-2-carboxamide

N-(4-chlorophenyl)-1,1,3-trioxo-1,2-benzothiazole-2-carboxamide (PubChem CID 139811353) has the molecular formula C14H9ClN2O4S and a molecular weight of 336.76 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1,1,3-trioxo-1,2-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1,1,3-trioxo-1,2-benzothiazole-2-carboxamide
PubChem CID139811353
Molecular FormulaC14H9ClN2O4S
Molecular Weight336.76 g/mol
Exact Mass336.00
IUPAC NameN-(4-chlorophenyl)-1,1,3-trioxo-1,2-benzothiazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C14H9ClN2O4S/c15-9-5-7-10(8-6-9)16-14(19)17-13(18)11-3-1-2-4-12(11)22(17,20)21/h1-8H,(H,16,19)
InChIKeyXTWAHAIYJCJLJL-UHFFFAOYSA-N
XLogP2.72
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.76
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-chlorophenyl)acetyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 175283369
2-benzoyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 569566
N-(4-chlorophenyl)-2,3-dioxoindole-1-carboxamide
CID 3120454
2-butanoyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 66664926
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 719174
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)prop-2-enamide
CID 68655253
CID 170564791
CID 170564791
N-(4-chlorophenyl)-2-methyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 53276969
methyl (E)-3-[2-(phenylcarbamoyl)hydrazinyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)but-2-enoate
CID 15270772
N-(4-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 847960
2-(3-bromobenzoyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 176734553
N-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16803796

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1,1,3-trioxo-1,2-benzothiazole-2-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-1,1,3-trioxo-1,2-benzothiazole-2-carboxamide (CID 139811353) is N-(4-chlorophenyl)-1,1,3-trioxo-1,2-benzothiazole-2-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-1,1,3-trioxo-1,2-benzothiazole-2-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-1,1,3-trioxo-1,2-benzothiazole-2-carboxamide is O=C(Nc1ccc(Cl)cc1)N1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of N-(4-chlorophenyl)-1,1,3-trioxo-1,2-benzothiazole-2-carboxamide?
The InChIKey is XTWAHAIYJCJLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O4S/c15-9-5-7-10(8-6-9)16-14(19)17-13(18)11-3-1-2-4-12(11)22(17,20)21/h1-8H,(H,16,19).
What are the key properties of N-(4-chlorophenyl)-1,1,3-trioxo-1,2-benzothiazole-2-carboxamide?
N-(4-chlorophenyl)-1,1,3-trioxo-1,2-benzothiazole-2-carboxamide has a molecular weight of 336.76 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1,1,3-trioxo-1,2-benzothiazole-2-carboxamide is sourced from PubChem (CID 139811353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).