2-cyano-N-[[4-(dimethylamino)phenyl]methyl]benzenesulfonamide

C16H17N3O2S — CID 9031818

IUPAC2-cyano-N-[[4-(dimethylamino)phenyl]methyl]benzenesulfonamide
SMILESCN(C)c1ccc(CNS(=O)(=O)c2ccccc2C#N)cc1
InChIInChI=1S/C16H17N3O2S/c1-19(2)15-9-7-13(8-10-15)12-18-22(20,21)16-6-4-3-5-14(16)11-17/h3-10,18H,12H2,1-2H3
InChIKeyZKZWOFQFUWPNPP-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.10
Rot. Bonds5

About 2-cyano-N-[[4-(dimethylamino)phenyl]methyl]benzenesulfonamide

2-cyano-N-[[4-(dimethylamino)phenyl]methyl]benzenesulfonamide (PubChem CID 9031818) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-cyano-N-[[4-(dimethylamino)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-[[4-(dimethylamino)phenyl]methyl]benzenesulfonamide
PubChem CID9031818
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name2-cyano-N-[[4-(dimethylamino)phenyl]methyl]benzenesulfonamide
SMILESCN(C)c1ccc(CNS(=O)(=O)c2ccccc2C#N)cc1
InChIInChI=1S/C16H17N3O2S/c1-19(2)15-9-7-13(8-10-15)12-18-22(20,21)16-6-4-3-5-14(16)11-17/h3-10,18H,12H2,1-2H3
InChIKeyZKZWOFQFUWPNPP-UHFFFAOYSA-N
XLogP2.10
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 2572565
2-cyano-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 26948091
N-[[4-(dimethylamino)phenyl]methyl]naphthalene-1-sulfonamide
CID 3709466
2-cyano-N-[[4-(2-methylpropoxy)phenyl]methyl]benzenesulfonamide
CID 110781168
2-cyano-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 60729128
2-cyano-N-prop-2-ynylbenzenesulfonamide
CID 9356113
2-cyano-N-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]methyl]benzenesulfonamide
CID 121137631
2-cyano-N-[(6-methyl-2-pyridinyl)methyl]benzenesulfonamide
CID 62309272
2-cyano-N-[(5-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 62057216
2-cyano-N-[2-[ethyl(propyl)amino]ethyl]benzenesulfonamide
CID 103836681
2-cyano-N-(2-phenylethyl)benzenesulfonamide
CID 3500877
4-[[(2-cyanophenyl)sulfonylamino]methyl]-N-[(4-fluoro-3-methylphenyl)methyl]benzamide
CID 18208923

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[[4-(dimethylamino)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 2-cyano-N-[[4-(dimethylamino)phenyl]methyl]benzenesulfonamide (CID 9031818) is 2-cyano-N-[[4-(dimethylamino)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 2-cyano-N-[[4-(dimethylamino)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 2-cyano-N-[[4-(dimethylamino)phenyl]methyl]benzenesulfonamide is CN(C)c1ccc(CNS(=O)(=O)c2ccccc2C#N)cc1.
What is the InChIKey of 2-cyano-N-[[4-(dimethylamino)phenyl]methyl]benzenesulfonamide?
The InChIKey is ZKZWOFQFUWPNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-19(2)15-9-7-13(8-10-15)12-18-22(20,21)16-6-4-3-5-14(16)11-17/h3-10,18H,12H2,1-2H3.
What are the key properties of 2-cyano-N-[[4-(dimethylamino)phenyl]methyl]benzenesulfonamide?
2-cyano-N-[[4-(dimethylamino)phenyl]methyl]benzenesulfonamide has a molecular weight of 315.40 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[[4-(dimethylamino)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 9031818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).