4-[1-[(2-cyanophenyl)methyl-methylamino]ethyl]benzenesulfonamide

C17H19N3O2S — CID 46615077

IUPAC4-[1-[(2-cyanophenyl)methyl-methylamino]ethyl]benzenesulfonamide
SMILESCC(c1ccc(S(N)(=O)=O)cc1)N(C)Cc1ccccc1C#N
InChIInChI=1S/C17H19N3O2S/c1-13(14-7-9-17(10-8-14)23(19,21)22)20(2)12-16-6-4-3-5-15(16)11-18/h3-10,13H,12H2,1-2H3,(H2,19,21,22)
InChIKeyPTISTPJGNVRKHM-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.40
Rot. Bonds5

About 4-[1-[(2-cyanophenyl)methyl-methylamino]ethyl]benzenesulfonamide

4-[1-[(2-cyanophenyl)methyl-methylamino]ethyl]benzenesulfonamide (PubChem CID 46615077) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 4-[1-[(2-cyanophenyl)methyl-methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[(2-cyanophenyl)methyl-methylamino]ethyl]benzenesulfonamide
PubChem CID46615077
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name4-[1-[(2-cyanophenyl)methyl-methylamino]ethyl]benzenesulfonamide
SMILESCC(c1ccc(S(N)(=O)=O)cc1)N(C)Cc1ccccc1C#N
InChIInChI=1S/C17H19N3O2S/c1-13(14-7-9-17(10-8-14)23(19,21)22)20(2)12-16-6-4-3-5-15(16)11-18/h3-10,13H,12H2,1-2H3,(H2,19,21,22)
InChIKeyPTISTPJGNVRKHM-UHFFFAOYSA-N
XLogP2.40
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-cyanophenyl)methyl-methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[1-[(2-cyanophenyl)methyl-methylamino]ethyl]benzenesulfonamide (CID 46615077) is 4-[1-[(2-cyanophenyl)methyl-methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[1-[(2-cyanophenyl)methyl-methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[1-[(2-cyanophenyl)methyl-methylamino]ethyl]benzenesulfonamide is CC(c1ccc(S(N)(=O)=O)cc1)N(C)Cc1ccccc1C#N.
What is the InChIKey of 4-[1-[(2-cyanophenyl)methyl-methylamino]ethyl]benzenesulfonamide?
The InChIKey is PTISTPJGNVRKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-13(14-7-9-17(10-8-14)23(19,21)22)20(2)12-16-6-4-3-5-15(16)11-18/h3-10,13H,12H2,1-2H3,(H2,19,21,22).
What are the key properties of 4-[1-[(2-cyanophenyl)methyl-methylamino]ethyl]benzenesulfonamide?
4-[1-[(2-cyanophenyl)methyl-methylamino]ethyl]benzenesulfonamide has a molecular weight of 329.43 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-cyanophenyl)methyl-methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 46615077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).