2-chloro-5-(cyanomethylamino)-N,N-dimethylbenzenesulfonamide

C10H12ClN3O2S — CID 155522104

IUPAC2-chloro-5-(cyanomethylamino)-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc(NCC#N)ccc1Cl
InChIInChI=1S/C10H12ClN3O2S/c1-14(2)17(15,16)10-7-8(13-6-5-12)3-4-9(10)11/h3-4,7,13H,6H2,1-2H3
InChIKeyOCEZVHNNOMRPED-UHFFFAOYSA-N
MW273.75 g/mol
LogP1.53
Rot. Bonds4

About 2-chloro-5-(cyanomethylamino)-N,N-dimethylbenzenesulfonamide

2-chloro-5-(cyanomethylamino)-N,N-dimethylbenzenesulfonamide (PubChem CID 155522104) has the molecular formula C10H12ClN3O2S and a molecular weight of 273.75 g/mol. Its IUPAC name is 2-chloro-5-(cyanomethylamino)-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-(cyanomethylamino)-N,N-dimethylbenzenesulfonamide
PubChem CID155522104
Molecular FormulaC10H12ClN3O2S
Molecular Weight273.75 g/mol
Exact Mass273.03
IUPAC Name2-chloro-5-(cyanomethylamino)-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc(NCC#N)ccc1Cl
InChIInChI=1S/C10H12ClN3O2S/c1-14(2)17(15,16)10-7-8(13-6-5-12)3-4-9(10)11/h3-4,7,13H,6H2,1-2H3
InChIKeyOCEZVHNNOMRPED-UHFFFAOYSA-N
XLogP1.53
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.75
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(cyanomethylamino)-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-chloro-5-(cyanomethylamino)-N,N-dimethylbenzenesulfonamide (CID 155522104) is 2-chloro-5-(cyanomethylamino)-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-5-(cyanomethylamino)-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-chloro-5-(cyanomethylamino)-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cc(NCC#N)ccc1Cl.
What is the InChIKey of 2-chloro-5-(cyanomethylamino)-N,N-dimethylbenzenesulfonamide?
The InChIKey is OCEZVHNNOMRPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O2S/c1-14(2)17(15,16)10-7-8(13-6-5-12)3-4-9(10)11/h3-4,7,13H,6H2,1-2H3.
What are the key properties of 2-chloro-5-(cyanomethylamino)-N,N-dimethylbenzenesulfonamide?
2-chloro-5-(cyanomethylamino)-N,N-dimethylbenzenesulfonamide has a molecular weight of 273.75 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(cyanomethylamino)-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 155522104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).