5-[(N-benzyl-2-methylanilino)methyl]-N-cyano-2-phenylbenzenesulfonamide

C28H25N3O2S — CID 174409136

IUPAC5-[(N-benzyl-2-methylanilino)methyl]-N-cyano-2-phenylbenzenesulfonamide
SMILESCc1ccccc1N(Cc1ccccc1)Cc1ccc(-c2ccccc2)c(S(=O)(=O)NC#N)c1
InChIInChI=1S/C28H25N3O2S/c1-22-10-8-9-15-27(22)31(19-23-11-4-2-5-12-23)20-24-16-17-26(25-13-6-3-7-14-25)28(18-24)34(32,33)30-21-29/h2-18,30H,19-20H2,1H3
InChIKeyAKFMFUNXXCKRGV-UHFFFAOYSA-N
MW467.59 g/mol
LogP5.63
Rot. Bonds8

About 5-[(N-benzyl-2-methylanilino)methyl]-N-cyano-2-phenylbenzenesulfonamide

5-[(N-benzyl-2-methylanilino)methyl]-N-cyano-2-phenylbenzenesulfonamide (PubChem CID 174409136) has the molecular formula C28H25N3O2S and a molecular weight of 467.59 g/mol. Its IUPAC name is 5-[(N-benzyl-2-methylanilino)methyl]-N-cyano-2-phenylbenzenesulfonamide.

Molecular Properties

Compound Name5-[(N-benzyl-2-methylanilino)methyl]-N-cyano-2-phenylbenzenesulfonamide
PubChem CID174409136
Molecular FormulaC28H25N3O2S
Molecular Weight467.59 g/mol
Exact Mass467.17
IUPAC Name5-[(N-benzyl-2-methylanilino)methyl]-N-cyano-2-phenylbenzenesulfonamide
SMILESCc1ccccc1N(Cc1ccccc1)Cc1ccc(-c2ccccc2)c(S(=O)(=O)NC#N)c1
InChIInChI=1S/C28H25N3O2S/c1-22-10-8-9-15-27(22)31(19-23-11-4-2-5-12-23)20-24-16-17-26(25-13-6-3-7-14-25)28(18-24)34(32,33)30-21-29/h2-18,30H,19-20H2,1H3
InChIKeyAKFMFUNXXCKRGV-UHFFFAOYSA-N
XLogP5.63
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(N-benzyl-2-methylanilino)methyl]-N-cyano-2-phenylbenzenesulfonamide?
The IUPAC name of 5-[(N-benzyl-2-methylanilino)methyl]-N-cyano-2-phenylbenzenesulfonamide (CID 174409136) is 5-[(N-benzyl-2-methylanilino)methyl]-N-cyano-2-phenylbenzenesulfonamide.
What is the SMILES notation for 5-[(N-benzyl-2-methylanilino)methyl]-N-cyano-2-phenylbenzenesulfonamide?
The canonical SMILES for 5-[(N-benzyl-2-methylanilino)methyl]-N-cyano-2-phenylbenzenesulfonamide is Cc1ccccc1N(Cc1ccccc1)Cc1ccc(-c2ccccc2)c(S(=O)(=O)NC#N)c1.
What is the InChIKey of 5-[(N-benzyl-2-methylanilino)methyl]-N-cyano-2-phenylbenzenesulfonamide?
The InChIKey is AKFMFUNXXCKRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2S/c1-22-10-8-9-15-27(22)31(19-23-11-4-2-5-12-23)20-24-16-17-26(25-13-6-3-7-14-25)28(18-24)34(32,33)30-21-29/h2-18,30H,19-20H2,1H3.
What are the key properties of 5-[(N-benzyl-2-methylanilino)methyl]-N-cyano-2-phenylbenzenesulfonamide?
5-[(N-benzyl-2-methylanilino)methyl]-N-cyano-2-phenylbenzenesulfonamide has a molecular weight of 467.59 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(N-benzyl-2-methylanilino)methyl]-N-cyano-2-phenylbenzenesulfonamide is sourced from PubChem (CID 174409136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).