cyanomethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate

C18H18N2O4S — CID 16578360

IUPACcyanomethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCC#N)c(C)c1
InChIInChI=1S/C18H18N2O4S/c1-12-10-13(2)17(14(3)11-12)25(22,23)20-16-7-5-4-6-15(16)18(21)24-9-8-19/h4-7,10-11,20H,9H2,1-3H3
InChIKeyBDUCUOKKVLBGOL-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.09
Rot. Bonds5

About cyanomethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate

cyanomethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate (PubChem CID 16578360) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is cyanomethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namecyanomethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate
PubChem CID16578360
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Namecyanomethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCC#N)c(C)c1
InChIInChI=1S/C18H18N2O4S/c1-12-10-13(2)17(14(3)11-12)25(22,23)20-16-7-5-4-6-15(16)18(21)24-9-8-19/h4-7,10-11,20H,9H2,1-3H3
InChIKeyBDUCUOKKVLBGOL-UHFFFAOYSA-N
XLogP3.09
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate
CID 2116604
[(2R)-1-amino-1-oxopropan-2-yl] 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate
CID 7744895
(2-morpholin-4-yl-2-oxoethyl) 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate
CID 16531806
1,3-bis[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]urea
CID 170548860
2-methyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide
CID 39846063
2-[[2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoyl]amino]benzoic acid
CID 23378591
N-(3-ethoxypropyl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide
CID 17311471
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate
CID 55485001
ethyl 2-[(2-methoxy-5-methylphenyl)sulfonylamino]benzoate
CID 95969690
N-[(3-chlorophenyl)methyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide
CID 46101926
ethyl 2-[(4-bromo-3-methylphenyl)sulfonylamino]benzoate
CID 2696978
methyl 2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]benzoate
CID 27242666

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate?
The IUPAC name of cyanomethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate (CID 16578360) is cyanomethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for cyanomethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate?
The canonical SMILES for cyanomethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate is Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCC#N)c(C)c1.
What is the InChIKey of cyanomethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate?
The InChIKey is BDUCUOKKVLBGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-12-10-13(2)17(14(3)11-12)25(22,23)20-16-7-5-4-6-15(16)18(21)24-9-8-19/h4-7,10-11,20H,9H2,1-3H3.
What are the key properties of cyanomethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate?
cyanomethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate has a molecular weight of 358.42 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 16578360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).