4-cyano-N-[3-(diethylamino)propyl]-3-methylbenzenesulfonamide

C15H23N3O2S — CID 106832901

IUPAC4-cyano-N-[3-(diethylamino)propyl]-3-methylbenzenesulfonamide
SMILESCCN(CC)CCCNS(=O)(=O)c1ccc(C#N)c(C)c1
InChIInChI=1S/C15H23N3O2S/c1-4-18(5-2)10-6-9-17-21(19,20)15-8-7-14(12-16)13(3)11-15/h7-8,11,17H,4-6,9-10H2,1-3H3
InChIKeyQPKPIZLAQJHCOM-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.88
Rot. Bonds8

About 4-cyano-N-[3-(diethylamino)propyl]-3-methylbenzenesulfonamide

4-cyano-N-[3-(diethylamino)propyl]-3-methylbenzenesulfonamide (PubChem CID 106832901) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 4-cyano-N-[3-(diethylamino)propyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[3-(diethylamino)propyl]-3-methylbenzenesulfonamide
PubChem CID106832901
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name4-cyano-N-[3-(diethylamino)propyl]-3-methylbenzenesulfonamide
SMILESCCN(CC)CCCNS(=O)(=O)c1ccc(C#N)c(C)c1
InChIInChI=1S/C15H23N3O2S/c1-4-18(5-2)10-6-9-17-21(19,20)15-8-7-14(12-16)13(3)11-15/h7-8,11,17H,4-6,9-10H2,1-3H3
InChIKeyQPKPIZLAQJHCOM-UHFFFAOYSA-N
XLogP1.88
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-N-[2-[ethyl(propyl)amino]ethyl]-3-methylbenzenesulfonamide
CID 106833437
4-cyano-3-methyl-N-octylbenzenesulfonamide
CID 106919852
N-(2-aminoethyl)-4-cyano-3-methylbenzenesulfonamide;hydrochloride
CID 120998868
N-but-3-ynyl-4-cyano-3-methylbenzenesulfonamide
CID 106833285
N-[3-(diethylamino)propyl]-3,4-difluorobenzenesulfonamide
CID 6735582
4-cyano-N-[3-(cyclopropylmethoxy)propyl]-3-methylbenzenesulfonamide
CID 106832968
4-cyano-3-methyl-N-prop-2-ynylbenzenesulfonamide
CID 106832941
4-cyano-N,3-dimethylbenzenesulfonamide
CID 106832880
N-benzyl-4-cyano-3-methylbenzenesulfonamide
CID 106832859
N-[3-(diethylamino)propyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 18525278
4-cyano-N-(2-hydroxy-2-methylbutyl)-3-methylbenzenesulfonamide
CID 106833352
3-acetyl-N-[3-(diethylamino)propyl]benzenesulfonamide
CID 9266391

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-(diethylamino)propyl]-3-methylbenzenesulfonamide?
The IUPAC name of 4-cyano-N-[3-(diethylamino)propyl]-3-methylbenzenesulfonamide (CID 106832901) is 4-cyano-N-[3-(diethylamino)propyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[3-(diethylamino)propyl]-3-methylbenzenesulfonamide?
The canonical SMILES for 4-cyano-N-[3-(diethylamino)propyl]-3-methylbenzenesulfonamide is CCN(CC)CCCNS(=O)(=O)c1ccc(C#N)c(C)c1.
What is the InChIKey of 4-cyano-N-[3-(diethylamino)propyl]-3-methylbenzenesulfonamide?
The InChIKey is QPKPIZLAQJHCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-4-18(5-2)10-6-9-17-21(19,20)15-8-7-14(12-16)13(3)11-15/h7-8,11,17H,4-6,9-10H2,1-3H3.
What are the key properties of 4-cyano-N-[3-(diethylamino)propyl]-3-methylbenzenesulfonamide?
4-cyano-N-[3-(diethylamino)propyl]-3-methylbenzenesulfonamide has a molecular weight of 309.44 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[3-(diethylamino)propyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 106832901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).