3-(benzylsulfamoyl)-N,N-bis(cyanomethyl)-4-methylbenzamide

C19H18N4O3S — CID 60613005

IUPAC3-(benzylsulfamoyl)-N,N-bis(cyanomethyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CC#N)CC#N)cc1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C19H18N4O3S/c1-15-7-8-17(19(24)23(11-9-20)12-10-21)13-18(15)27(25,26)22-14-16-5-3-2-4-6-16/h2-8,13,22H,11-12,14H2,1H3
InChIKeyMPDBUEXYJVAUCJ-UHFFFAOYSA-N
MW382.45 g/mol
LogP1.96
Rot. Bonds7

About 3-(benzylsulfamoyl)-N,N-bis(cyanomethyl)-4-methylbenzamide

3-(benzylsulfamoyl)-N,N-bis(cyanomethyl)-4-methylbenzamide (PubChem CID 60613005) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 3-(benzylsulfamoyl)-N,N-bis(cyanomethyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-(benzylsulfamoyl)-N,N-bis(cyanomethyl)-4-methylbenzamide
PubChem CID60613005
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name3-(benzylsulfamoyl)-N,N-bis(cyanomethyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CC#N)CC#N)cc1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C19H18N4O3S/c1-15-7-8-17(19(24)23(11-9-20)12-10-21)13-18(15)27(25,26)22-14-16-5-3-2-4-6-16/h2-8,13,22H,11-12,14H2,1H3
InChIKeyMPDBUEXYJVAUCJ-UHFFFAOYSA-N
XLogP1.96
TPSA114.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfamoyl)-N,N-bis(cyanomethyl)-4-methylbenzamide?
The IUPAC name of 3-(benzylsulfamoyl)-N,N-bis(cyanomethyl)-4-methylbenzamide (CID 60613005) is 3-(benzylsulfamoyl)-N,N-bis(cyanomethyl)-4-methylbenzamide.
What is the SMILES notation for 3-(benzylsulfamoyl)-N,N-bis(cyanomethyl)-4-methylbenzamide?
The canonical SMILES for 3-(benzylsulfamoyl)-N,N-bis(cyanomethyl)-4-methylbenzamide is Cc1ccc(C(=O)N(CC#N)CC#N)cc1S(=O)(=O)NCc1ccccc1.
What is the InChIKey of 3-(benzylsulfamoyl)-N,N-bis(cyanomethyl)-4-methylbenzamide?
The InChIKey is MPDBUEXYJVAUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-15-7-8-17(19(24)23(11-9-20)12-10-21)13-18(15)27(25,26)22-14-16-5-3-2-4-6-16/h2-8,13,22H,11-12,14H2,1H3.
What are the key properties of 3-(benzylsulfamoyl)-N,N-bis(cyanomethyl)-4-methylbenzamide?
3-(benzylsulfamoyl)-N,N-bis(cyanomethyl)-4-methylbenzamide has a molecular weight of 382.45 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfamoyl)-N,N-bis(cyanomethyl)-4-methylbenzamide is sourced from PubChem (CID 60613005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).