N-(3-cyanopropyl)-3-methylbenzenesulfonamide

C11H14N2O2S — CID 62667392

IUPACN-(3-cyanopropyl)-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCCCC#N)c1
InChIInChI=1S/C11H14N2O2S/c1-10-5-4-6-11(9-10)16(14,15)13-8-3-2-7-12/h4-6,9,13H,2-3,8H2,1H3
InChIKeyNDCRFOHTFCVTLE-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.58
Rot. Bonds5

About N-(3-cyanopropyl)-3-methylbenzenesulfonamide

N-(3-cyanopropyl)-3-methylbenzenesulfonamide (PubChem CID 62667392) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is N-(3-cyanopropyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-cyanopropyl)-3-methylbenzenesulfonamide
PubChem CID62667392
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC NameN-(3-cyanopropyl)-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCCCC#N)c1
InChIInChI=1S/C11H14N2O2S/c1-10-5-4-6-11(9-10)16(14,15)13-8-3-2-7-12/h4-6,9,13H,2-3,8H2,1H3
InChIKeyNDCRFOHTFCVTLE-UHFFFAOYSA-N
XLogP1.58
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(3-cyanopropyl)benzenesulfonamide
CID 62665683
N-(2-cyanopropyl)-3-methylbenzenesulfonamide
CID 62651128
N-[3-(butylamino)propyl]-3-methylbenzenesulfonamide
CID 155203443
N-(5-bromo-4-methylpentyl)-3-methylbenzenesulfonamide
CID 106158703
N-(2-aminoethyl)-3-methylbenzenesulfonamide;hydrochloride
CID 119960152
N'-hydroxy-4-[(3-methylphenyl)sulfonylamino]butanimidamide
CID 76952883
N-(2-chloropropyl)-3-methylbenzenesulfonamide
CID 65033837
N-(3-cyanopropyl)-4-fluorobenzenesulfonamide
CID 62668481
N-(1-cyanobutan-2-yl)-3-methylbenzenesulfonamide
CID 62647600
N-chloro-3-methylbenzenesulfonamide
CID 18672211
N-[2-(2-bromoethoxy)ethyl]-3-methylbenzenesulfonamide
CID 114295997
3-cyano-N-pentylbenzenesulfonamide
CID 3575653

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanopropyl)-3-methylbenzenesulfonamide?
The IUPAC name of N-(3-cyanopropyl)-3-methylbenzenesulfonamide (CID 62667392) is N-(3-cyanopropyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-cyanopropyl)-3-methylbenzenesulfonamide?
The canonical SMILES for N-(3-cyanopropyl)-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)NCCCC#N)c1.
What is the InChIKey of N-(3-cyanopropyl)-3-methylbenzenesulfonamide?
The InChIKey is NDCRFOHTFCVTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-10-5-4-6-11(9-10)16(14,15)13-8-3-2-7-12/h4-6,9,13H,2-3,8H2,1H3.
What are the key properties of N-(3-cyanopropyl)-3-methylbenzenesulfonamide?
N-(3-cyanopropyl)-3-methylbenzenesulfonamide has a molecular weight of 238.31 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanopropyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 62667392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).