4-(cyanomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide

C14H20N2O2S — CID 103721139

IUPAC4-(cyanomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide
SMILESCCC(C)(CC)NS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C14H20N2O2S/c1-4-14(3,5-2)16-19(17,18)13-8-6-12(7-9-13)10-11-15/h6-9,16H,4-5,10H2,1-3H3
InChIKeyYUAGCSOHOYWHJS-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.61
Rot. Bonds6

About 4-(cyanomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide

4-(cyanomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide (PubChem CID 103721139) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide
PubChem CID103721139
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name4-(cyanomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide
SMILESCCC(C)(CC)NS(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C14H20N2O2S/c1-4-14(3,5-2)16-19(17,18)13-8-6-12(7-9-13)10-11-15/h6-9,16H,4-5,10H2,1-3H3
InChIKeyYUAGCSOHOYWHJS-UHFFFAOYSA-N
XLogP2.61
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(cyanomethyl)-N-(2-cyanopropan-2-yl)benzenesulfonamide
CID 79185657
2-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid
CID 79186574
N-(2-amino-2-ethylbutyl)-4-(cyanomethyl)benzenesulfonamide
CID 75430809
4-(cyanomethyl)-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide
CID 82724630
N-(2-amino-2-methylpropyl)-4-(cyanomethyl)benzenesulfonamide
CID 113282753
4-(methylamino)-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106330291
4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 25036783
N-butyl-4-(cyanomethyl)benzenesulfonamide
CID 79186452
4-(1-aminoethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106330066
N-[4-(cyanomethyl)phenyl]-4-propylbenzenesulfonamide
CID 25042511
4-(cyanomethyl)-N-hexylbenzenesulfonamide
CID 79195889
4-(cyanomethyl)-N-pentan-2-ylbenzenesulfonamide
CID 79185646

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide?
The IUPAC name of 4-(cyanomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide (CID 103721139) is 4-(cyanomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-(cyanomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-(cyanomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide is CCC(C)(CC)NS(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of 4-(cyanomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide?
The InChIKey is YUAGCSOHOYWHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-4-14(3,5-2)16-19(17,18)13-8-6-12(7-9-13)10-11-15/h6-9,16H,4-5,10H2,1-3H3.
What are the key properties of 4-(cyanomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide?
4-(cyanomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide has a molecular weight of 280.39 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide is sourced from PubChem (CID 103721139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).