N-benzyl-4-chloro-N-(cyanomethyl)benzenesulfonamide

C15H13ClN2O2S — CID 51141061

IUPACN-benzyl-4-chloro-N-(cyanomethyl)benzenesulfonamide
SMILESN#CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClN2O2S/c16-14-6-8-15(9-7-14)21(19,20)18(11-10-17)12-13-4-2-1-3-5-13/h1-9H,11-12H2
InChIKeyKTDTZDHQWPIMLU-UHFFFAOYSA-N
MW320.80 g/mol
LogP3.05
Rot. Bonds5

About N-benzyl-4-chloro-N-(cyanomethyl)benzenesulfonamide

N-benzyl-4-chloro-N-(cyanomethyl)benzenesulfonamide (PubChem CID 51141061) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is N-benzyl-4-chloro-N-(cyanomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-chloro-N-(cyanomethyl)benzenesulfonamide
PubChem CID51141061
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC NameN-benzyl-4-chloro-N-(cyanomethyl)benzenesulfonamide
SMILESN#CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClN2O2S/c16-14-6-8-15(9-7-14)21(19,20)18(11-10-17)12-13-4-2-1-3-5-13/h1-9H,11-12H2
InChIKeyKTDTZDHQWPIMLU-UHFFFAOYSA-N
XLogP3.05
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(cyanomethyl)benzenesulfonamide
CID 51258343
3-amino-N-benzyl-N-(cyanomethyl)benzenesulfonamide
CID 61127015
3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid
CID 45472536
2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetic acid
CID 3926551
2-[benzenesulfonyl(benzyl)amino]acetyl chloride
CID 50894500
N,N-dibenzyl-4-[2-(4-chlorophenoxy)acetyl]benzenesulfonamide
CID 18669510
N-benzyl-4-cyano-N-propylbenzenesulfonamide
CID 30328624
4-(bromomethyl)-N,N-bis(cyanomethyl)benzenesulfonamide
CID 65480598
N-benzyl-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 54184847
N-benzyl-N-(2-chloroethyl)benzenesulfonamide
CID 14170856
N-benzyl-2-[(4-chlorophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-N-methylacetamide
CID 1323789
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-ethoxyacetamide
CID 18168976

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-chloro-N-(cyanomethyl)benzenesulfonamide?
The IUPAC name of N-benzyl-4-chloro-N-(cyanomethyl)benzenesulfonamide (CID 51141061) is N-benzyl-4-chloro-N-(cyanomethyl)benzenesulfonamide.
What is the SMILES notation for N-benzyl-4-chloro-N-(cyanomethyl)benzenesulfonamide?
The canonical SMILES for N-benzyl-4-chloro-N-(cyanomethyl)benzenesulfonamide is N#CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-benzyl-4-chloro-N-(cyanomethyl)benzenesulfonamide?
The InChIKey is KTDTZDHQWPIMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S/c16-14-6-8-15(9-7-14)21(19,20)18(11-10-17)12-13-4-2-1-3-5-13/h1-9H,11-12H2.
What are the key properties of N-benzyl-4-chloro-N-(cyanomethyl)benzenesulfonamide?
N-benzyl-4-chloro-N-(cyanomethyl)benzenesulfonamide has a molecular weight of 320.80 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-chloro-N-(cyanomethyl)benzenesulfonamide is sourced from PubChem (CID 51141061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).