3-cyanopropyl 4-(tert-butylsulfamoyl)benzoate

C15H20N2O4S — CID 43056411

IUPAC3-cyanopropyl 4-(tert-butylsulfamoyl)benzoate
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(=O)OCCCC#N)cc1
InChIInChI=1S/C15H20N2O4S/c1-15(2,3)17-22(19,20)13-8-6-12(7-9-13)14(18)21-11-5-4-10-16/h6-9,17H,4-5,11H2,1-3H3
InChIKeyYWLCIVBXDWELSO-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.22
Rot. Bonds6

About 3-cyanopropyl 4-(tert-butylsulfamoyl)benzoate

3-cyanopropyl 4-(tert-butylsulfamoyl)benzoate (PubChem CID 43056411) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 3-cyanopropyl 4-(tert-butylsulfamoyl)benzoate.

Molecular Properties

Compound Name3-cyanopropyl 4-(tert-butylsulfamoyl)benzoate
PubChem CID43056411
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name3-cyanopropyl 4-(tert-butylsulfamoyl)benzoate
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(=O)OCCCC#N)cc1
InChIInChI=1S/C15H20N2O4S/c1-15(2,3)17-22(19,20)13-8-6-12(7-9-13)14(18)21-11-5-4-10-16/h6-9,17H,4-5,11H2,1-3H3
InChIKeyYWLCIVBXDWELSO-UHFFFAOYSA-N
XLogP2.22
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.22
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

2-hydroxyethyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 24530923
cyanomethyl 4-[[(2R)-1-methoxypropan-2-yl]sulfamoyl]benzoate
CID 41143254
[2-(4-bromoanilino)-2-oxoethyl] 4-(tert-butylsulfamoyl)benzoate
CID 31656164
3-cyanopropyl 2-methyl-5-(propan-2-ylsulfamoyl)benzoate
CID 30824220
butyl 4-[(4-tert-butylphenyl)sulfonylamino]benzoate
CID 22774750
5-cyanopentyl benzoate
CID 118627179
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8632755
3-cyanopropyl 2-methylsulfonylbenzoate
CID 43022219
N-(3-aminopropyl)-4-(tert-butylsulfamoyl)benzamide
CID 119405530
ethyl 4-[(1-amino-2-methylpropan-2-yl)sulfamoyl]benzoate;hydrochloride
CID 119975673
3-cyanopropyl 3-amino-4-ethoxybenzoate
CID 61321472
3-cyanopropyl 2-methyl-5-sulfamoylbenzoate
CID 46573580

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl 4-(tert-butylsulfamoyl)benzoate?
The IUPAC name of 3-cyanopropyl 4-(tert-butylsulfamoyl)benzoate (CID 43056411) is 3-cyanopropyl 4-(tert-butylsulfamoyl)benzoate.
What is the SMILES notation for 3-cyanopropyl 4-(tert-butylsulfamoyl)benzoate?
The canonical SMILES for 3-cyanopropyl 4-(tert-butylsulfamoyl)benzoate is CC(C)(C)NS(=O)(=O)c1ccc(C(=O)OCCCC#N)cc1.
What is the InChIKey of 3-cyanopropyl 4-(tert-butylsulfamoyl)benzoate?
The InChIKey is YWLCIVBXDWELSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-15(2,3)17-22(19,20)13-8-6-12(7-9-13)14(18)21-11-5-4-10-16/h6-9,17H,4-5,11H2,1-3H3.
What are the key properties of 3-cyanopropyl 4-(tert-butylsulfamoyl)benzoate?
3-cyanopropyl 4-(tert-butylsulfamoyl)benzoate has a molecular weight of 324.40 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl 4-(tert-butylsulfamoyl)benzoate is sourced from PubChem (CID 43056411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).