methyl 3-methyl-4-[(4-methylsulfonylphenyl)sulfonylamino]benzoate

C16H17NO6S2 — CID 25469548

IUPACmethyl 3-methyl-4-[(4-methylsulfonylphenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c(C)c1
InChIInChI=1S/C16H17NO6S2/c1-11-10-12(16(18)23-2)4-9-15(11)17-25(21,22)14-7-5-13(6-8-14)24(3,19)20/h4-10,17H,1-3H3
InChIKeyQIDFHQOFBISIDT-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.99
Rot. Bonds5

About methyl 3-methyl-4-[(4-methylsulfonylphenyl)sulfonylamino]benzoate

methyl 3-methyl-4-[(4-methylsulfonylphenyl)sulfonylamino]benzoate (PubChem CID 25469548) has the molecular formula C16H17NO6S2 and a molecular weight of 383.45 g/mol. Its IUPAC name is methyl 3-methyl-4-[(4-methylsulfonylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-[(4-methylsulfonylphenyl)sulfonylamino]benzoate
PubChem CID25469548
Molecular FormulaC16H17NO6S2
Molecular Weight383.45 g/mol
Exact Mass383.05
IUPAC Namemethyl 3-methyl-4-[(4-methylsulfonylphenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c(C)c1
InChIInChI=1S/C16H17NO6S2/c1-11-10-12(16(18)23-2)4-9-15(11)17-25(21,22)14-7-5-13(6-8-14)24(3,19)20/h4-10,17H,1-3H3
InChIKeyQIDFHQOFBISIDT-UHFFFAOYSA-N
XLogP1.99
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate
CID 36525556
methyl 4-[(4-bromo-3-methylphenyl)sulfonylamino]-3-methylbenzoate
CID 24651251
methyl 3-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylbenzoate
CID 24510050
ethane;methyl 3,4-bis[(4-methylphenyl)sulfonylamino]benzoate
CID 144649558
methyl 3-[[3-methyl-4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate
CID 19061768
methyl 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate
CID 807062
methyl 3-methyl-4-[(2-methyl-5-methylsulfonylbenzoyl)amino]benzoate
CID 35249899
methyl 3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 24651236
methyl 4-[(4-fluorophenyl)sulfonylamino]-3-methoxybenzoate
CID 18629030
4-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-propan-2-ylbenzamide
CID 99842338
N,3-dimethyl-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 41465640
methyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-methylbenzoate
CID 99816310

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-[(4-methylsulfonylphenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 3-methyl-4-[(4-methylsulfonylphenyl)sulfonylamino]benzoate (CID 25469548) is methyl 3-methyl-4-[(4-methylsulfonylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 3-methyl-4-[(4-methylsulfonylphenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 3-methyl-4-[(4-methylsulfonylphenyl)sulfonylamino]benzoate is COC(=O)c1ccc(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-[(4-methylsulfonylphenyl)sulfonylamino]benzoate?
The InChIKey is QIDFHQOFBISIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6S2/c1-11-10-12(16(18)23-2)4-9-15(11)17-25(21,22)14-7-5-13(6-8-14)24(3,19)20/h4-10,17H,1-3H3.
What are the key properties of methyl 3-methyl-4-[(4-methylsulfonylphenyl)sulfonylamino]benzoate?
methyl 3-methyl-4-[(4-methylsulfonylphenyl)sulfonylamino]benzoate has a molecular weight of 383.45 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-[(4-methylsulfonylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 25469548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).