methyl 4-chloro-3-[(4-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoate

C16H13ClN2O4S2 — CID 25335529

IUPACmethyl 4-chloro-3-[(4-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c1
InChIInChI=1S/C16H13ClN2O4S2/c1-9-4-3-5-12-14(9)18-16(24-12)19-25(21,22)13-8-10(15(20)23-2)6-7-11(13)17/h3-8H,1-2H3,(H,18,19)
InChIKeySJAQDHOMYYQFIB-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.85
Rot. Bonds4

About methyl 4-chloro-3-[(4-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoate

methyl 4-chloro-3-[(4-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoate (PubChem CID 25335529) has the molecular formula C16H13ClN2O4S2 and a molecular weight of 396.88 g/mol. Its IUPAC name is methyl 4-chloro-3-[(4-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(4-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoate
PubChem CID25335529
Molecular FormulaC16H13ClN2O4S2
Molecular Weight396.88 g/mol
Exact Mass396.00
IUPAC Namemethyl 4-chloro-3-[(4-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c1
InChIInChI=1S/C16H13ClN2O4S2/c1-9-4-3-5-12-14(9)18-16(24-12)19-25(21,22)13-8-10(15(20)23-2)6-7-11(13)17/h3-8H,1-2H3,(H,18,19)
InChIKeySJAQDHOMYYQFIB-UHFFFAOYSA-N
XLogP3.85
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-dimethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 4806091
methyl 3-[(3-chloro-2-methylphenyl)sulfamoyl]-4-methylbenzoate
CID 35507003
1-ethyl-5-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide
CID 17376259
methyl 3-[[4-chloro-3-[(2-methylphenyl)sulfamoyl]benzoyl]amino]-4-methylbenzoate
CID 126412706
2-[(2,4-dimethylphenyl)sulfonylamino]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 16945173
methyl 4-chloro-3-chlorosulfonylbenzoate
CID 18071846
methyl 2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 43952216
N-(4-chloro-1,3-benzothiazol-2-yl)-4-methoxybenzenesulfonamide
CID 16934023
2-(2,6-dichlorophenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 4042100
N-(1,3-benzothiazol-2-yl)-4-chloro-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 35993548
3-methoxy-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18126566
methyl 3-[(2,5-dichlorophenyl)sulfamoyl]-4-fluorobenzoate
CID 95036267

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(4-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-chloro-3-[(4-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoate (CID 25335529) is methyl 4-chloro-3-[(4-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(4-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(4-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoate is COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c1.
What is the InChIKey of methyl 4-chloro-3-[(4-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoate?
The InChIKey is SJAQDHOMYYQFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O4S2/c1-9-4-3-5-12-14(9)18-16(24-12)19-25(21,22)13-8-10(15(20)23-2)6-7-11(13)17/h3-8H,1-2H3,(H,18,19).
What are the key properties of methyl 4-chloro-3-[(4-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoate?
methyl 4-chloro-3-[(4-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoate has a molecular weight of 396.88 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(4-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoate is sourced from PubChem (CID 25335529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).