N-[4-(benzylamino)phenyl]-N-(cyanomethyl)methanesulfonamide

C16H17N3O2S — CID 90794689

IUPACN-[4-(benzylamino)phenyl]-N-(cyanomethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CC#N)c1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C16H17N3O2S/c1-22(20,21)19(12-11-17)16-9-7-15(8-10-16)18-13-14-5-3-2-4-6-14/h2-10,18H,12-13H2,1H3
InChIKeyVDLOMEBGFJDFBV-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.59
Rot. Bonds6

About N-[4-(benzylamino)phenyl]-N-(cyanomethyl)methanesulfonamide

N-[4-(benzylamino)phenyl]-N-(cyanomethyl)methanesulfonamide (PubChem CID 90794689) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is N-[4-(benzylamino)phenyl]-N-(cyanomethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-(benzylamino)phenyl]-N-(cyanomethyl)methanesulfonamide
PubChem CID90794689
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC NameN-[4-(benzylamino)phenyl]-N-(cyanomethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CC#N)c1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C16H17N3O2S/c1-22(20,21)19(12-11-17)16-9-7-15(8-10-16)18-13-14-5-3-2-4-6-14/h2-10,18H,12-13H2,1H3
InChIKeyVDLOMEBGFJDFBV-UHFFFAOYSA-N
XLogP2.59
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-(4-cyano-N-methylsulfonylanilino)acetamide
CID 113157361
N-(cyanomethyl)-N-(3,4-dichlorophenyl)methanesulfonamide
CID 20524760
1-N-benzyl-4-N,4-N-dipropylbenzene-1,4-diamine
CID 83962170
N-benzyl-N-phenylmethanesulfonamide;ethane
CID 142134956
CID 163931246
CID 163931246
N-phenyl-N-(2-phenylethyl)methanesulfonamide
CID 60602422
N-benzyl-2-[4-(diethylamino)-N-methylsulfonylanilino]acetamide
CID 113156230
N-benzyl-3-(4-ethyl-N-methylsulfonylanilino)propanamide
CID 113142800
4-(anilinomethyl)benzonitrile
CID 11148468
4-(benzylamino)-2-methylbenzonitrile
CID 81272992
N-benzyl-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 21368306
3-(benzylsulfamoyl)-N,N-bis(cyanomethyl)-4-methylbenzamide
CID 60613005

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylamino)phenyl]-N-(cyanomethyl)methanesulfonamide?
The IUPAC name of N-[4-(benzylamino)phenyl]-N-(cyanomethyl)methanesulfonamide (CID 90794689) is N-[4-(benzylamino)phenyl]-N-(cyanomethyl)methanesulfonamide.
What is the SMILES notation for N-[4-(benzylamino)phenyl]-N-(cyanomethyl)methanesulfonamide?
The canonical SMILES for N-[4-(benzylamino)phenyl]-N-(cyanomethyl)methanesulfonamide is CS(=O)(=O)N(CC#N)c1ccc(NCc2ccccc2)cc1.
What is the InChIKey of N-[4-(benzylamino)phenyl]-N-(cyanomethyl)methanesulfonamide?
The InChIKey is VDLOMEBGFJDFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-22(20,21)19(12-11-17)16-9-7-15(8-10-16)18-13-14-5-3-2-4-6-14/h2-10,18H,12-13H2,1H3.
What are the key properties of N-[4-(benzylamino)phenyl]-N-(cyanomethyl)methanesulfonamide?
N-[4-(benzylamino)phenyl]-N-(cyanomethyl)methanesulfonamide has a molecular weight of 315.40 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzylamino)phenyl]-N-(cyanomethyl)methanesulfonamide is sourced from PubChem (CID 90794689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).