4-chloro-3-(chloromethylsulfonylamino)benzenesulfonamide

C7H8Cl2N2O4S2 — CID 63666623

IUPAC4-chloro-3-(chloromethylsulfonylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Cl)c(NS(=O)(=O)CCl)c1
InChIInChI=1S/C7H8Cl2N2O4S2/c8-4-16(12,13)11-7-3-5(17(10,14)15)1-2-6(7)9/h1-3,11H,4H2,(H2,10,14,15)
InChIKeyQEVDUWOZEWBPOC-UHFFFAOYSA-N
MW319.19 g/mol
LogP0.93
Rot. Bonds4

About 4-chloro-3-(chloromethylsulfonylamino)benzenesulfonamide

4-chloro-3-(chloromethylsulfonylamino)benzenesulfonamide (PubChem CID 63666623) has the molecular formula C7H8Cl2N2O4S2 and a molecular weight of 319.19 g/mol. Its IUPAC name is 4-chloro-3-(chloromethylsulfonylamino)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-(chloromethylsulfonylamino)benzenesulfonamide
PubChem CID63666623
Molecular FormulaC7H8Cl2N2O4S2
Molecular Weight319.19 g/mol
Exact Mass317.93
IUPAC Name4-chloro-3-(chloromethylsulfonylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Cl)c(NS(=O)(=O)CCl)c1
InChIInChI=1S/C7H8Cl2N2O4S2/c8-4-16(12,13)11-7-3-5(17(10,14)15)1-2-6(7)9/h1-3,11H,4H2,(H2,10,14,15)
InChIKeyQEVDUWOZEWBPOC-UHFFFAOYSA-N
XLogP0.93
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 50.93
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

4-chloro-3-(ethylsulfonylamino)benzenesulfonamide
CID 61132365
1-chloro-N-(2-chloro-5-ethylsulfonylphenyl)methanesulfonamide
CID 124927749
3-bromo-4-(chloromethylsulfonylamino)benzenesulfonamide
CID 63666622
1-chloro-N-(2-chloro-5-methylphenyl)methanesulfonamide
CID 107629601
3-(tert-butylsulfonylamino)-4-chlorobenzenesulfonamide
CID 63687162
3-chloro-4-(methylsulfonylmethylsulfonylamino)benzenesulfonamide
CID 82843552
N-(2-chloro-5-sulfamoylphenyl)piperidine-1-sulfonamide
CID 61132456
N-(2-chloro-5-sulfamoylphenyl)thiophene-2-sulfonamide
CID 61132271
N-(2-chloro-5-sulfamoylphenyl)propanamide
CID 61130694
5-chloro-N-(2-chloro-5-sulfamoylphenyl)pentanamide
CID 43700521
4-chloro-3-[(2,4-difluorophenyl)methylamino]benzenesulfonamide
CID 43745797
(2S)-2-amino-N-(2-chloro-5-sulfamoylphenyl)pentanamide
CID 107568676

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(chloromethylsulfonylamino)benzenesulfonamide?
The IUPAC name of 4-chloro-3-(chloromethylsulfonylamino)benzenesulfonamide (CID 63666623) is 4-chloro-3-(chloromethylsulfonylamino)benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-(chloromethylsulfonylamino)benzenesulfonamide?
The canonical SMILES for 4-chloro-3-(chloromethylsulfonylamino)benzenesulfonamide is NS(=O)(=O)c1ccc(Cl)c(NS(=O)(=O)CCl)c1.
What is the InChIKey of 4-chloro-3-(chloromethylsulfonylamino)benzenesulfonamide?
The InChIKey is QEVDUWOZEWBPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2N2O4S2/c8-4-16(12,13)11-7-3-5(17(10,14)15)1-2-6(7)9/h1-3,11H,4H2,(H2,10,14,15).
What are the key properties of 4-chloro-3-(chloromethylsulfonylamino)benzenesulfonamide?
4-chloro-3-(chloromethylsulfonylamino)benzenesulfonamide has a molecular weight of 319.19 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(chloromethylsulfonylamino)benzenesulfonamide is sourced from PubChem (CID 63666623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).