N-[1-(cyanomethyl)piperidin-4-yl]-2,4-dimethylbenzenesulfonamide

C15H21N3O2S — CID 63625380

IUPACN-[1-(cyanomethyl)piperidin-4-yl]-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCN(CC#N)CC2)c(C)c1
InChIInChI=1S/C15H21N3O2S/c1-12-3-4-15(13(2)11-12)21(19,20)17-14-5-8-18(9-6-14)10-7-16/h3-4,11,14,17H,5-6,8-10H2,1-2H3
InChIKeyPJEDZOHDLVOFOP-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.57
Rot. Bonds4

About N-[1-(cyanomethyl)piperidin-4-yl]-2,4-dimethylbenzenesulfonamide

N-[1-(cyanomethyl)piperidin-4-yl]-2,4-dimethylbenzenesulfonamide (PubChem CID 63625380) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-[1-(cyanomethyl)piperidin-4-yl]-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(cyanomethyl)piperidin-4-yl]-2,4-dimethylbenzenesulfonamide
PubChem CID63625380
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC NameN-[1-(cyanomethyl)piperidin-4-yl]-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCN(CC#N)CC2)c(C)c1
InChIInChI=1S/C15H21N3O2S/c1-12-3-4-15(13(2)11-12)21(19,20)17-14-5-8-18(9-6-14)10-7-16/h3-4,11,14,17H,5-6,8-10H2,1-2H3
InChIKeyPJEDZOHDLVOFOP-UHFFFAOYSA-N
XLogP1.57
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.57
H-Bond Donors ≤ 51
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-[1-(cyanomethyl)piperidin-4-yl]-2,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[1-(cyanomethyl)piperidin-4-yl]-2,4-dimethylbenzenesulfonamide (CID 63625380) is N-[1-(cyanomethyl)piperidin-4-yl]-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[1-(cyanomethyl)piperidin-4-yl]-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[1-(cyanomethyl)piperidin-4-yl]-2,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC2CCN(CC#N)CC2)c(C)c1.
What is the InChIKey of N-[1-(cyanomethyl)piperidin-4-yl]-2,4-dimethylbenzenesulfonamide?
The InChIKey is PJEDZOHDLVOFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-12-3-4-15(13(2)11-12)21(19,20)17-14-5-8-18(9-6-14)10-7-16/h3-4,11,14,17H,5-6,8-10H2,1-2H3.
What are the key properties of N-[1-(cyanomethyl)piperidin-4-yl]-2,4-dimethylbenzenesulfonamide?
N-[1-(cyanomethyl)piperidin-4-yl]-2,4-dimethylbenzenesulfonamide has a molecular weight of 307.42 g/mol, XLogP of 1.57, 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]-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 63625380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).