5-(chloromethylsulfonylamino)-N,2-dimethylbenzenesulfonamide

C9H13ClN2O4S2 — CID 63664896

IUPAC5-(chloromethylsulfonylamino)-N,2-dimethylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(NS(=O)(=O)CCl)ccc1C
InChIInChI=1S/C9H13ClN2O4S2/c1-7-3-4-8(12-17(13,14)6-10)5-9(7)18(15,16)11-2/h3-5,11-12H,6H2,1-2H3
InChIKeyKQXHMZGDKHSKCH-UHFFFAOYSA-N
MW312.80 g/mol
LogP0.84
Rot. Bonds5

About 5-(chloromethylsulfonylamino)-N,2-dimethylbenzenesulfonamide

5-(chloromethylsulfonylamino)-N,2-dimethylbenzenesulfonamide (PubChem CID 63664896) has the molecular formula C9H13ClN2O4S2 and a molecular weight of 312.80 g/mol. Its IUPAC name is 5-(chloromethylsulfonylamino)-N,2-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-(chloromethylsulfonylamino)-N,2-dimethylbenzenesulfonamide
PubChem CID63664896
Molecular FormulaC9H13ClN2O4S2
Molecular Weight312.80 g/mol
Exact Mass312.00
IUPAC Name5-(chloromethylsulfonylamino)-N,2-dimethylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(NS(=O)(=O)CCl)ccc1C
InChIInChI=1S/C9H13ClN2O4S2/c1-7-3-4-8(12-17(13,14)6-10)5-9(7)18(15,16)11-2/h3-5,11-12H,6H2,1-2H3
InChIKeyKQXHMZGDKHSKCH-UHFFFAOYSA-N
XLogP0.84
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-N-(3-chloro-4-methylphenyl)methanesulfonamide
CID 63665096
5-[(4-ethylphenyl)sulfonylamino]-N,2-dimethylbenzenesulfonamide
CID 8519772
1-chloro-N-[4-(methanesulfonamido)-3-methylphenyl]methanesulfonamide
CID 55246411
1-chloro-N-[3-(dimethylamino)-4-methylphenyl]methanesulfonamide
CID 115379001
4-N-[4-methyl-3-(methylsulfamoyl)phenyl]benzene-1,4-disulfonamide
CID 18286970
5-[2-(tert-butylamino)ethylamino]-N,2-dimethylbenzenesulfonamide
CID 107445081
5-[(2-fluorophenyl)sulfonylamino]-N,2-dimethylbenzenesulfonamide
CID 8519696
5-[[4-[(2R)-butan-2-yl]phenyl]sulfonylamino]-N,2-dimethylbenzenesulfonamide
CID 8519720
N,2-dimethyl-5-[(2-methylphenyl)methylamino]benzenesulfonamide
CID 43717495
5-(cyclopentylamino)-N,2-dimethylbenzenesulfonamide
CID 43717500
(2S)-2-amino-N-[4-methyl-3-(methylsulfamoyl)phenyl]butanamide
CID 79024115
5-[(2-hydroxyphenyl)methylamino]-N,2-dimethylbenzenesulfonamide
CID 43717522

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethylsulfonylamino)-N,2-dimethylbenzenesulfonamide?
The IUPAC name of 5-(chloromethylsulfonylamino)-N,2-dimethylbenzenesulfonamide (CID 63664896) is 5-(chloromethylsulfonylamino)-N,2-dimethylbenzenesulfonamide.
What is the SMILES notation for 5-(chloromethylsulfonylamino)-N,2-dimethylbenzenesulfonamide?
The canonical SMILES for 5-(chloromethylsulfonylamino)-N,2-dimethylbenzenesulfonamide is CNS(=O)(=O)c1cc(NS(=O)(=O)CCl)ccc1C.
What is the InChIKey of 5-(chloromethylsulfonylamino)-N,2-dimethylbenzenesulfonamide?
The InChIKey is KQXHMZGDKHSKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O4S2/c1-7-3-4-8(12-17(13,14)6-10)5-9(7)18(15,16)11-2/h3-5,11-12H,6H2,1-2H3.
What are the key properties of 5-(chloromethylsulfonylamino)-N,2-dimethylbenzenesulfonamide?
5-(chloromethylsulfonylamino)-N,2-dimethylbenzenesulfonamide has a molecular weight of 312.80 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethylsulfonylamino)-N,2-dimethylbenzenesulfonamide is sourced from PubChem (CID 63664896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).