N-[1-(cyanomethyl)piperidin-4-yl]-4-methylbenzenesulfonamide

C14H19N3O2S — CID 63625036

IUPACN-[1-(cyanomethyl)piperidin-4-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCN(CC#N)CC2)cc1
InChIInChI=1S/C14H19N3O2S/c1-12-2-4-14(5-3-12)20(18,19)16-13-6-9-17(10-7-13)11-8-15/h2-5,13,16H,6-7,9-11H2,1H3
InChIKeyBENUEXFNBRYGKA-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.26
Rot. Bonds4

About N-[1-(cyanomethyl)piperidin-4-yl]-4-methylbenzenesulfonamide

N-[1-(cyanomethyl)piperidin-4-yl]-4-methylbenzenesulfonamide (PubChem CID 63625036) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is N-[1-(cyanomethyl)piperidin-4-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(cyanomethyl)piperidin-4-yl]-4-methylbenzenesulfonamide
PubChem CID63625036
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC NameN-[1-(cyanomethyl)piperidin-4-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCN(CC#N)CC2)cc1
InChIInChI=1S/C14H19N3O2S/c1-12-2-4-14(5-3-12)20(18,19)16-13-6-9-17(10-7-13)11-8-15/h2-5,13,16H,6-7,9-11H2,1H3
InChIKeyBENUEXFNBRYGKA-UHFFFAOYSA-N
XLogP1.26
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(cyanomethyl)piperidin-4-yl]-2,4-dimethylbenzenesulfonamide
CID 63625380
N-[1-(cyanomethyl)piperidin-4-yl]-2-methylpyrazole-3-sulfonamide
CID 104709882
4-methyl-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide
CID 22772651
4-methyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide
CID 23609654
N-[1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-4-yl]-4-methylbenzenesulfonamide
CID 25041633
4-methylsulfonyl-N-(1-propylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 55538300
4-ethoxy-N-(1-ethylpiperidin-4-yl)benzenesulfonamide
CID 22772564
N-[1-[(2R)-2,4-dicyanobutyl]piperidin-4-yl]benzenesulfonamide
CID 94615297
6-[4-[(4-methylphenyl)sulfonylamino]piperidin-1-yl]-6-oxohexanoic acid
CID 139613522
N-[1-(cyanomethyl)piperidin-4-yl]pyrrolidine-1-sulfonamide
CID 55247688
N-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-methylbenzenesulfonamide
CID 17497600
4-tert-butyl-N-[1-(2-cyanoacetyl)piperidin-4-yl]benzenesulfonamide
CID 108563235

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethyl)piperidin-4-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-(cyanomethyl)piperidin-4-yl]-4-methylbenzenesulfonamide (CID 63625036) is N-[1-(cyanomethyl)piperidin-4-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-(cyanomethyl)piperidin-4-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-(cyanomethyl)piperidin-4-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC2CCN(CC#N)CC2)cc1.
What is the InChIKey of N-[1-(cyanomethyl)piperidin-4-yl]-4-methylbenzenesulfonamide?
The InChIKey is BENUEXFNBRYGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-12-2-4-14(5-3-12)20(18,19)16-13-6-9-17(10-7-13)11-8-15/h2-5,13,16H,6-7,9-11H2,1H3.
What are the key properties of N-[1-(cyanomethyl)piperidin-4-yl]-4-methylbenzenesulfonamide?
N-[1-(cyanomethyl)piperidin-4-yl]-4-methylbenzenesulfonamide has a molecular weight of 293.39 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethyl)piperidin-4-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 63625036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).