3-cyanopropyl 2-methyl-5-sulfamoylbenzoate

C12H14N2O4S — CID 46573580

IUPAC3-cyanopropyl 2-methyl-5-sulfamoylbenzoate
SMILESCc1ccc(S(N)(=O)=O)cc1C(=O)OCCCC#N
InChIInChI=1S/C12H14N2O4S/c1-9-4-5-10(19(14,16)17)8-11(9)12(15)18-7-3-2-6-13/h4-5,8H,2-3,7H2,1H3,(H2,14,16,17)
InChIKeyXHNJMOYFUXXSOE-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.10
Rot. Bonds5

About 3-cyanopropyl 2-methyl-5-sulfamoylbenzoate

3-cyanopropyl 2-methyl-5-sulfamoylbenzoate (PubChem CID 46573580) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-cyanopropyl 2-methyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Name3-cyanopropyl 2-methyl-5-sulfamoylbenzoate
PubChem CID46573580
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name3-cyanopropyl 2-methyl-5-sulfamoylbenzoate
SMILESCc1ccc(S(N)(=O)=O)cc1C(=O)OCCCC#N
InChIInChI=1S/C12H14N2O4S/c1-9-4-5-10(19(14,16)17)8-11(9)12(15)18-7-3-2-6-13/h4-5,8H,2-3,7H2,1H3,(H2,14,16,17)
InChIKeyXHNJMOYFUXXSOE-UHFFFAOYSA-N
XLogP1.10
TPSA110.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-cyanopropyl 2-methyl-5-(propan-2-ylsulfamoyl)benzoate
CID 30824220
2-cyclopropylethyl 2-methyl-5-sulfamoylbenzoate
CID 103714805
cyanomethyl 2-methyl-5-methylsulfonylbenzoate
CID 7849718
butyl 5-chlorosulfonyl-2-methylbenzoate
CID 65397685
3-cyanopropyl 2-amino-3-methylbenzoate
CID 60733416
butyl 2-bromo-5-sulfamoylbenzoate
CID 60730717
3-cyanopropyl 2-methylsulfonylbenzoate
CID 43022219
2-methoxyethyl 5-chlorosulfonyl-2-methylbenzoate
CID 65375266
propyl 5-chlorosulfonyl-2-methylbenzoate
CID 65398255
[2-(5-methylhexan-2-ylamino)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 43033083
ethyl 2-hydroxy-5-sulfamoylbenzoate
CID 21312229
2-cyanoethyl 2-methylbenzoate
CID 123131097

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl 2-methyl-5-sulfamoylbenzoate?
The IUPAC name of 3-cyanopropyl 2-methyl-5-sulfamoylbenzoate (CID 46573580) is 3-cyanopropyl 2-methyl-5-sulfamoylbenzoate.
What is the SMILES notation for 3-cyanopropyl 2-methyl-5-sulfamoylbenzoate?
The canonical SMILES for 3-cyanopropyl 2-methyl-5-sulfamoylbenzoate is Cc1ccc(S(N)(=O)=O)cc1C(=O)OCCCC#N.
What is the InChIKey of 3-cyanopropyl 2-methyl-5-sulfamoylbenzoate?
The InChIKey is XHNJMOYFUXXSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-9-4-5-10(19(14,16)17)8-11(9)12(15)18-7-3-2-6-13/h4-5,8H,2-3,7H2,1H3,(H2,14,16,17).
What are the key properties of 3-cyanopropyl 2-methyl-5-sulfamoylbenzoate?
3-cyanopropyl 2-methyl-5-sulfamoylbenzoate has a molecular weight of 282.32 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl 2-methyl-5-sulfamoylbenzoate is sourced from PubChem (CID 46573580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).