N,N-bis(cyanomethyl)-4-methylbenzenesulfonamide

C11H11N3O2S — CID 799168

IUPACN,N-bis(cyanomethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC#N)CC#N)cc1
InChIInChI=1S/C11H11N3O2S/c1-10-2-4-11(5-3-10)17(15,16)14(8-6-12)9-7-13/h2-5H,8-9H2,1H3
InChIKeyYFOCQIRNFSISMK-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.03
Rot. Bonds4

About N,N-bis(cyanomethyl)-4-methylbenzenesulfonamide

N,N-bis(cyanomethyl)-4-methylbenzenesulfonamide (PubChem CID 799168) has the molecular formula C11H11N3O2S and a molecular weight of 249.29 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-4-methylbenzenesulfonamide
PubChem CID799168
Molecular FormulaC11H11N3O2S
Molecular Weight249.29 g/mol
Exact Mass249.06
IUPAC NameN,N-bis(cyanomethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC#N)CC#N)cc1
InChIInChI=1S/C11H11N3O2S/c1-10-2-4-11(5-3-10)17(15,16)14(8-6-12)9-7-13/h2-5H,8-9H2,1H3
InChIKeyYFOCQIRNFSISMK-UHFFFAOYSA-N
XLogP1.03
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-4-methylbenzenesulfonamide?
The IUPAC name of N,N-bis(cyanomethyl)-4-methylbenzenesulfonamide (CID 799168) is N,N-bis(cyanomethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N,N-bis(cyanomethyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC#N)CC#N)cc1.
What is the InChIKey of N,N-bis(cyanomethyl)-4-methylbenzenesulfonamide?
The InChIKey is YFOCQIRNFSISMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-10-2-4-11(5-3-10)17(15,16)14(8-6-12)9-7-13/h2-5H,8-9H2,1H3.
What are the key properties of N,N-bis(cyanomethyl)-4-methylbenzenesulfonamide?
N,N-bis(cyanomethyl)-4-methylbenzenesulfonamide has a molecular weight of 249.29 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyanomethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 799168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).