N-[3-[benzyl(methyl)amino]propyl]-5-cyano-2-methylbenzenesulfonamide

C19H23N3O2S — CID 113236088

IUPACN-[3-[benzyl(methyl)amino]propyl]-5-cyano-2-methylbenzenesulfonamide
SMILESCc1ccc(C#N)cc1S(=O)(=O)NCCCN(C)Cc1ccccc1
InChIInChI=1S/C19H23N3O2S/c1-16-9-10-18(14-20)13-19(16)25(23,24)21-11-6-12-22(2)15-17-7-4-3-5-8-17/h3-5,7-10,13,21H,6,11-12,15H2,1-2H3
InChIKeyMTOFANWKNUKHIF-UHFFFAOYSA-N
MW357.48 g/mol
LogP2.67
Rot. Bonds8

About N-[3-[benzyl(methyl)amino]propyl]-5-cyano-2-methylbenzenesulfonamide

N-[3-[benzyl(methyl)amino]propyl]-5-cyano-2-methylbenzenesulfonamide (PubChem CID 113236088) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)amino]propyl]-5-cyano-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[benzyl(methyl)amino]propyl]-5-cyano-2-methylbenzenesulfonamide
PubChem CID113236088
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC NameN-[3-[benzyl(methyl)amino]propyl]-5-cyano-2-methylbenzenesulfonamide
SMILESCc1ccc(C#N)cc1S(=O)(=O)NCCCN(C)Cc1ccccc1
InChIInChI=1S/C19H23N3O2S/c1-16-9-10-18(14-20)13-19(16)25(23,24)21-11-6-12-22(2)15-17-7-4-3-5-8-17/h3-5,7-10,13,21H,6,11-12,15H2,1-2H3
InChIKeyMTOFANWKNUKHIF-UHFFFAOYSA-N
XLogP2.67
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.67
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

5-cyano-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
CID 106035216
N-[3-[benzyl(methyl)amino]propyl]-3,4-dimethylbenzenesulfonamide
CID 110446606
N-(4-aminobutyl)-5-cyano-2-methylbenzenesulfonamide;hydrochloride
CID 120583646
N-[3-[benzyl(methyl)amino]propyl]-2,4-difluorobenzenesulfonamide
CID 47013259
5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide
CID 115628616
3-[[3-[benzyl(methyl)amino]propylamino]methyl]benzonitrile
CID 43824534
N-[3-[benzyl(methyl)amino]propyl]-3,5-difluorobenzenesulfonamide
CID 47015302
5-cyano-N-[(2-hydroxyphenyl)methyl]-2-methylbenzenesulfonamide
CID 115753827
5-cyano-2-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616340
4-cyano-N-(4-hydroxybutyl)-2-methylbenzenesulfonamide
CID 106997450
(2S)-4-[(5-cyano-2-methylphenyl)sulfonylamino]-2-hydroxybutanoic acid
CID 104934150
5-fluoro-2-methyl-N-[3-(N-methylanilino)propyl]benzenesulfonamide
CID 39622537

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-5-cyano-2-methylbenzenesulfonamide?
The IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-5-cyano-2-methylbenzenesulfonamide (CID 113236088) is N-[3-[benzyl(methyl)amino]propyl]-5-cyano-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[benzyl(methyl)amino]propyl]-5-cyano-2-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[benzyl(methyl)amino]propyl]-5-cyano-2-methylbenzenesulfonamide is Cc1ccc(C#N)cc1S(=O)(=O)NCCCN(C)Cc1ccccc1.
What is the InChIKey of N-[3-[benzyl(methyl)amino]propyl]-5-cyano-2-methylbenzenesulfonamide?
The InChIKey is MTOFANWKNUKHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-16-9-10-18(14-20)13-19(16)25(23,24)21-11-6-12-22(2)15-17-7-4-3-5-8-17/h3-5,7-10,13,21H,6,11-12,15H2,1-2H3.
What are the key properties of N-[3-[benzyl(methyl)amino]propyl]-5-cyano-2-methylbenzenesulfonamide?
N-[3-[benzyl(methyl)amino]propyl]-5-cyano-2-methylbenzenesulfonamide has a molecular weight of 357.48 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(methyl)amino]propyl]-5-cyano-2-methylbenzenesulfonamide is sourced from PubChem (CID 113236088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).