methyl 4-methyl-3-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]benzoate

C17H16N2O5S2 — CID 100718289

IUPACmethyl 4-methyl-3-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)c1
InChIInChI=1S/C17H16N2O5S2/c1-10-4-5-11(16(20)24-3)8-13(10)18-26(22,23)12-6-7-14-15(9-12)25-17(21)19(14)2/h4-9,18H,1-3H3
InChIKeyIYGNGFAGOJRGKZ-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.50
Rot. Bonds4

About methyl 4-methyl-3-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]benzoate

methyl 4-methyl-3-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]benzoate (PubChem CID 100718289) has the molecular formula C17H16N2O5S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is methyl 4-methyl-3-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]benzoate
PubChem CID100718289
Molecular FormulaC17H16N2O5S2
Molecular Weight392.46 g/mol
Exact Mass392.05
IUPAC Namemethyl 4-methyl-3-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)c1
InChIInChI=1S/C17H16N2O5S2/c1-10-4-5-11(16(20)24-3)8-13(10)18-26(22,23)12-6-7-14-15(9-12)25-17(21)19(14)2/h4-9,18H,1-3H3
InChIKeyIYGNGFAGOJRGKZ-UHFFFAOYSA-N
XLogP2.50
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-methyl-3-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]benzoate with MolForge

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Related Compounds

ethyl 4-methyl-3-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate
CID 100736746
methyl 3-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylbenzoate
CID 24510050
methyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-methylbenzoate
CID 99816310
methyl 3-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylbenzoate
CID 2696840
methyl 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate
CID 807062
ethyl 4-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbenzoate
CID 100741821
N-(3-acetylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53075004
N-(3-methoxyphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53074945
N-(5-chloro-2-methylphenyl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100729347
methyl 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylbenzoate
CID 1006764
N-butyl-2-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]benzamide
CID 100719107
methyl 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate
CID 2108537

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]benzoate?
The IUPAC name of methyl 4-methyl-3-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]benzoate (CID 100718289) is methyl 4-methyl-3-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]benzoate is COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)c1.
What is the InChIKey of methyl 4-methyl-3-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]benzoate?
The InChIKey is IYGNGFAGOJRGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S2/c1-10-4-5-11(16(20)24-3)8-13(10)18-26(22,23)12-6-7-14-15(9-12)25-17(21)19(14)2/h4-9,18H,1-3H3.
What are the key properties of methyl 4-methyl-3-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]benzoate?
methyl 4-methyl-3-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]benzoate has a molecular weight of 392.46 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]benzoate is sourced from PubChem (CID 100718289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).