3-cyanopropyl 2-methyl-5-(propan-2-ylsulfamoyl)benzoate

C15H20N2O4S — CID 30824220

IUPAC3-cyanopropyl 2-methyl-5-(propan-2-ylsulfamoyl)benzoate
SMILESCc1ccc(S(=O)(=O)NC(C)C)cc1C(=O)OCCCC#N
InChIInChI=1S/C15H20N2O4S/c1-11(2)17-22(19,20)13-7-6-12(3)14(10-13)15(18)21-9-5-4-8-16/h6-7,10-11,17H,4-5,9H2,1-3H3
InChIKeyAMBUZOSXHVGOIM-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.14
Rot. Bonds7

About 3-cyanopropyl 2-methyl-5-(propan-2-ylsulfamoyl)benzoate

3-cyanopropyl 2-methyl-5-(propan-2-ylsulfamoyl)benzoate (PubChem CID 30824220) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 3-cyanopropyl 2-methyl-5-(propan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Name3-cyanopropyl 2-methyl-5-(propan-2-ylsulfamoyl)benzoate
PubChem CID30824220
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name3-cyanopropyl 2-methyl-5-(propan-2-ylsulfamoyl)benzoate
SMILESCc1ccc(S(=O)(=O)NC(C)C)cc1C(=O)OCCCC#N
InChIInChI=1S/C15H20N2O4S/c1-11(2)17-22(19,20)13-7-6-12(3)14(10-13)15(18)21-9-5-4-8-16/h6-7,10-11,17H,4-5,9H2,1-3H3
InChIKeyAMBUZOSXHVGOIM-UHFFFAOYSA-N
XLogP2.14
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.14
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-sulfamoylbenzoate
CID 46573580
(2R)-2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]propanoic acid
CID 120968800
(2S)-2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]propanoic acid
CID 120968715
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 2498032
cyanomethyl 2-methyl-5-methylsulfonylbenzoate
CID 7849718
butyl 5-chlorosulfonyl-2-methylbenzoate
CID 65397685
2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]pentanoic acid
CID 120968689
3-cyanopropyl 4-(tert-butylsulfamoyl)benzoate
CID 43056411
methyl 5-[[4-(cyanomethyl)phenyl]sulfamoyl]-2-methylbenzoate
CID 95971299
3-cyanopropyl 2-amino-3-methylbenzoate
CID 60733416
5-(ethylsulfamoyl)-2-methyl-N-propan-2-ylbenzamide
CID 27648413
2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]acetic acid
CID 120968641

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl 2-methyl-5-(propan-2-ylsulfamoyl)benzoate?
The IUPAC name of 3-cyanopropyl 2-methyl-5-(propan-2-ylsulfamoyl)benzoate (CID 30824220) is 3-cyanopropyl 2-methyl-5-(propan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for 3-cyanopropyl 2-methyl-5-(propan-2-ylsulfamoyl)benzoate?
The canonical SMILES for 3-cyanopropyl 2-methyl-5-(propan-2-ylsulfamoyl)benzoate is Cc1ccc(S(=O)(=O)NC(C)C)cc1C(=O)OCCCC#N.
What is the InChIKey of 3-cyanopropyl 2-methyl-5-(propan-2-ylsulfamoyl)benzoate?
The InChIKey is AMBUZOSXHVGOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-11(2)17-22(19,20)13-7-6-12(3)14(10-13)15(18)21-9-5-4-8-16/h6-7,10-11,17H,4-5,9H2,1-3H3.
What are the key properties of 3-cyanopropyl 2-methyl-5-(propan-2-ylsulfamoyl)benzoate?
3-cyanopropyl 2-methyl-5-(propan-2-ylsulfamoyl)benzoate has a molecular weight of 324.40 g/mol, XLogP of 2.14, 7 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-(propan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 30824220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).