2-(4-chlorophenyl)-N-(4-methoxyphenyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide

C21H15ClN2O5S — CID 53277270

IUPAC2-(4-chlorophenyl)-N-(4-methoxyphenyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)N(c2ccc(Cl)cc2)C3=O)cc1
InChIInChI=1S/C21H15ClN2O5S/c1-29-17-9-5-15(6-10-17)23-20(25)13-2-11-18-19(12-13)30(27,28)24(21(18)26)16-7-3-14(22)4-8-16/h2-12H,1H3,(H,23,25)
InChIKeyXISUQEFKBDADMX-UHFFFAOYSA-N
MW442.88 g/mol
LogP3.95
Rot. Bonds4

About 2-(4-chlorophenyl)-N-(4-methoxyphenyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide

2-(4-chlorophenyl)-N-(4-methoxyphenyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide (PubChem CID 53277270) has the molecular formula C21H15ClN2O5S and a molecular weight of 442.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-(4-methoxyphenyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-(4-methoxyphenyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
PubChem CID53277270
Molecular FormulaC21H15ClN2O5S
Molecular Weight442.88 g/mol
Exact Mass442.04
IUPAC Name2-(4-chlorophenyl)-N-(4-methoxyphenyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)N(c2ccc(Cl)cc2)C3=O)cc1
InChIInChI=1S/C21H15ClN2O5S/c1-29-17-9-5-15(6-10-17)23-20(25)13-2-11-18-19(12-13)30(27,28)24(21(18)26)16-7-3-14(22)4-8-16/h2-12H,1H3,(H,23,25)
InChIKeyXISUQEFKBDADMX-UHFFFAOYSA-N
XLogP3.95
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-2-methyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 53276969
N-(4-chlorophenyl)-4-(4-methoxyphenoxy)benzamide
CID 16651140
4-N-(4-chlorophenyl)-2-N-(4-methoxyphenyl)pyridine-2,4-dicarboxamide
CID 109092859
4-chloro-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17335383
N-(4-methoxyphenyl)-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 46368424
N-(4-methoxyphenyl)-1,1-dioxo-1-benzothiophene-6-carboxamide
CID 46919228
3-chloro-4-methoxy-N-(4-methoxyphenyl)benzamide
CID 44871411
N-[3-chloro-5-[(4-methoxybenzoyl)amino]phenyl]-4-methoxybenzamide
CID 68786791
1-N-[(4-chlorophenyl)methyl]-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109047359
4-chloro-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(4-methoxyphenyl)benzamide
CID 42348733
1,1,3-trioxo-2-phenyl-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide
CID 53277186
4-[(4-chlorobenzoyl)amino]-N-[1-(4-methoxyphenyl)ethylideneamino]benzamide
CID 4633062

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-(4-methoxyphenyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-(4-methoxyphenyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide (CID 53277270) is 2-(4-chlorophenyl)-N-(4-methoxyphenyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-(4-methoxyphenyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-(4-methoxyphenyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide is COc1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)N(c2ccc(Cl)cc2)C3=O)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-(4-methoxyphenyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The InChIKey is XISUQEFKBDADMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O5S/c1-29-17-9-5-15(6-10-17)23-20(25)13-2-11-18-19(12-13)30(27,28)24(21(18)26)16-7-3-14(22)4-8-16/h2-12H,1H3,(H,23,25).
What are the key properties of 2-(4-chlorophenyl)-N-(4-methoxyphenyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
2-(4-chlorophenyl)-N-(4-methoxyphenyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide has a molecular weight of 442.88 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-(4-methoxyphenyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 53277270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).