3-bromo-4-(chloromethylsulfonylamino)benzenesulfonamide

C7H8BrClN2O4S2 — CID 63666622

IUPAC3-bromo-4-(chloromethylsulfonylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NS(=O)(=O)CCl)c(Br)c1
InChIInChI=1S/C7H8BrClN2O4S2/c8-6-3-5(17(10,14)15)1-2-7(6)11-16(12,13)4-9/h1-3,11H,4H2,(H2,10,14,15)
InChIKeyPYGKCQVRRLNZAY-UHFFFAOYSA-N
MW363.64 g/mol
LogP1.03
Rot. Bonds4

About 3-bromo-4-(chloromethylsulfonylamino)benzenesulfonamide

3-bromo-4-(chloromethylsulfonylamino)benzenesulfonamide (PubChem CID 63666622) has the molecular formula C7H8BrClN2O4S2 and a molecular weight of 363.64 g/mol. Its IUPAC name is 3-bromo-4-(chloromethylsulfonylamino)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-(chloromethylsulfonylamino)benzenesulfonamide
PubChem CID63666622
Molecular FormulaC7H8BrClN2O4S2
Molecular Weight363.64 g/mol
Exact Mass361.88
IUPAC Name3-bromo-4-(chloromethylsulfonylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NS(=O)(=O)CCl)c(Br)c1
InChIInChI=1S/C7H8BrClN2O4S2/c8-6-3-5(17(10,14)15)1-2-7(6)11-16(12,13)4-9/h1-3,11H,4H2,(H2,10,14,15)
InChIKeyPYGKCQVRRLNZAY-UHFFFAOYSA-N
XLogP1.03
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.64
LogP ≤ 51.03
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-(chloromethylsulfonylamino)benzenesulfonamide
CID 63666623
N-(2-bromo-4-cyanophenyl)-1-chloromethanesulfonamide
CID 63666621
3-bromo-4-(cyclopentylsulfonylamino)benzenesulfonamide
CID 114447917
3-bromo-4-(propan-2-ylamino)benzenesulfonamide
CID 43745736
3-chloro-4-(methylsulfonylmethylsulfonylamino)benzenesulfonamide
CID 82843552
3-bromo-4-(2-methoxyethylsulfonylamino)benzenesulfonyl chloride
CID 55014257
4-chloro-3-(ethylsulfonylamino)benzenesulfonamide
CID 61132365
3-bromo-4-(pentan-2-ylamino)benzenesulfonamide
CID 43745707
N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-chloromethanesulfonamide
CID 103193585
4-chloro-N-(2,4-dibromophenyl)butane-1-sulfonamide
CID 116815572
3-amino-N-(2-bromo-4-chlorophenyl)propane-1-sulfonamide
CID 81263929
2-amino-N-[2-(2-bromo-4-sulfamoylanilino)-2-oxoethyl]acetamide
CID 10666501

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(chloromethylsulfonylamino)benzenesulfonamide?
The IUPAC name of 3-bromo-4-(chloromethylsulfonylamino)benzenesulfonamide (CID 63666622) is 3-bromo-4-(chloromethylsulfonylamino)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-(chloromethylsulfonylamino)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-(chloromethylsulfonylamino)benzenesulfonamide is NS(=O)(=O)c1ccc(NS(=O)(=O)CCl)c(Br)c1.
What is the InChIKey of 3-bromo-4-(chloromethylsulfonylamino)benzenesulfonamide?
The InChIKey is PYGKCQVRRLNZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrClN2O4S2/c8-6-3-5(17(10,14)15)1-2-7(6)11-16(12,13)4-9/h1-3,11H,4H2,(H2,10,14,15).
What are the key properties of 3-bromo-4-(chloromethylsulfonylamino)benzenesulfonamide?
3-bromo-4-(chloromethylsulfonylamino)benzenesulfonamide has a molecular weight of 363.64 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(chloromethylsulfonylamino)benzenesulfonamide is sourced from PubChem (CID 63666622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).