4-(cyanomethyl)-N-(2-cyanopropan-2-yl)benzenesulfonamide

C12H13N3O2S — CID 79185657

IUPAC4-(cyanomethyl)-N-(2-cyanopropan-2-yl)benzenesulfonamide
SMILESCC(C)(C#N)NS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C12H13N3O2S/c1-12(2,9-14)15-18(16,17)11-5-3-10(4-6-11)7-8-13/h3-6,15H,7H2,1-2H3
InChIKeyPLPUQUXKRVNYFH-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.33
Rot. Bonds4

About 4-(cyanomethyl)-N-(2-cyanopropan-2-yl)benzenesulfonamide

4-(cyanomethyl)-N-(2-cyanopropan-2-yl)benzenesulfonamide (PubChem CID 79185657) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-(2-cyanopropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-(2-cyanopropan-2-yl)benzenesulfonamide
PubChem CID79185657
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name4-(cyanomethyl)-N-(2-cyanopropan-2-yl)benzenesulfonamide
SMILESCC(C)(C#N)NS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C12H13N3O2S/c1-12(2,9-14)15-18(16,17)11-5-3-10(4-6-11)7-8-13/h3-6,15H,7H2,1-2H3
InChIKeyPLPUQUXKRVNYFH-UHFFFAOYSA-N
XLogP1.33
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanopropan-2-yl)-4-propylbenzenesulfonamide
CID 61126681
4-(cyanomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 103721139
N-(2-amino-2-methylpropyl)-4-(cyanomethyl)benzenesulfonamide
CID 113282753
4-bromo-N-(2-cyanopropan-2-yl)benzenesulfonamide
CID 61128073
4-(cyanomethyl)-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide
CID 82724630
2-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid
CID 79186574
N-(2-cyanopropan-2-yl)-4-nitrobenzenesulfonamide
CID 61127910
4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 25036783
N-(2-amino-2-ethylbutyl)-4-(cyanomethyl)benzenesulfonamide
CID 75430809
N-butyl-4-(cyanomethyl)benzenesulfonamide
CID 79186452
4-(cyanomethyl)-N-(2-iodoethyl)benzenesulfonamide
CID 106442148
4-(cyanomethyl)-N-(2,3-dimethylbutyl)benzenesulfonamide
CID 79195635

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-(2-cyanopropan-2-yl)benzenesulfonamide?
The IUPAC name of 4-(cyanomethyl)-N-(2-cyanopropan-2-yl)benzenesulfonamide (CID 79185657) is 4-(cyanomethyl)-N-(2-cyanopropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(cyanomethyl)-N-(2-cyanopropan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(cyanomethyl)-N-(2-cyanopropan-2-yl)benzenesulfonamide is CC(C)(C#N)NS(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of 4-(cyanomethyl)-N-(2-cyanopropan-2-yl)benzenesulfonamide?
The InChIKey is PLPUQUXKRVNYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-12(2,9-14)15-18(16,17)11-5-3-10(4-6-11)7-8-13/h3-6,15H,7H2,1-2H3.
What are the key properties of 4-(cyanomethyl)-N-(2-cyanopropan-2-yl)benzenesulfonamide?
4-(cyanomethyl)-N-(2-cyanopropan-2-yl)benzenesulfonamide has a molecular weight of 263.32 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-(2-cyanopropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 79185657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).