3-bromo-N-(1-chlorobutan-2-yl)benzenesulfonamide

C10H13BrClNO2S — CID 65033770

IUPAC3-bromo-N-(1-chlorobutan-2-yl)benzenesulfonamide
SMILESCCC(CCl)NS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C10H13BrClNO2S/c1-2-9(7-12)13-16(14,15)10-5-3-4-8(11)6-10/h3-6,9,13H,2,7H2,1H3
InChIKeyLYCIKKBZCNYQNM-UHFFFAOYSA-N
MW326.64 g/mol
LogP2.74
Rot. Bonds5

About 3-bromo-N-(1-chlorobutan-2-yl)benzenesulfonamide

3-bromo-N-(1-chlorobutan-2-yl)benzenesulfonamide (PubChem CID 65033770) has the molecular formula C10H13BrClNO2S and a molecular weight of 326.64 g/mol. Its IUPAC name is 3-bromo-N-(1-chlorobutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(1-chlorobutan-2-yl)benzenesulfonamide
PubChem CID65033770
Molecular FormulaC10H13BrClNO2S
Molecular Weight326.64 g/mol
Exact Mass324.95
IUPAC Name3-bromo-N-(1-chlorobutan-2-yl)benzenesulfonamide
SMILESCCC(CCl)NS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C10H13BrClNO2S/c1-2-9(7-12)13-16(14,15)10-5-3-4-8(11)6-10/h3-6,9,13H,2,7H2,1H3
InChIKeyLYCIKKBZCNYQNM-UHFFFAOYSA-N
XLogP2.74
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.64
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-chlorobutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-bromo-N-(1-chlorobutan-2-yl)benzenesulfonamide (CID 65033770) is 3-bromo-N-(1-chlorobutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(1-chlorobutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-bromo-N-(1-chlorobutan-2-yl)benzenesulfonamide is CCC(CCl)NS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(1-chlorobutan-2-yl)benzenesulfonamide?
The InChIKey is LYCIKKBZCNYQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClNO2S/c1-2-9(7-12)13-16(14,15)10-5-3-4-8(11)6-10/h3-6,9,13H,2,7H2,1H3.
What are the key properties of 3-bromo-N-(1-chlorobutan-2-yl)benzenesulfonamide?
3-bromo-N-(1-chlorobutan-2-yl)benzenesulfonamide has a molecular weight of 326.64 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-chlorobutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 65033770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).