3-bromo-N-(1-chloro-3-methylbutan-2-yl)benzenesulfonamide

C11H15BrClNO2S — CID 79267042

IUPAC3-bromo-N-(1-chloro-3-methylbutan-2-yl)benzenesulfonamide
SMILESCC(C)C(CCl)NS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C11H15BrClNO2S/c1-8(2)11(7-13)14-17(15,16)10-5-3-4-9(12)6-10/h3-6,8,11,14H,7H2,1-2H3
InChIKeyDXRPLUZBSFDRPX-UHFFFAOYSA-N
MW340.67 g/mol
LogP2.99
Rot. Bonds5

About 3-bromo-N-(1-chloro-3-methylbutan-2-yl)benzenesulfonamide

3-bromo-N-(1-chloro-3-methylbutan-2-yl)benzenesulfonamide (PubChem CID 79267042) has the molecular formula C11H15BrClNO2S and a molecular weight of 340.67 g/mol. Its IUPAC name is 3-bromo-N-(1-chloro-3-methylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(1-chloro-3-methylbutan-2-yl)benzenesulfonamide
PubChem CID79267042
Molecular FormulaC11H15BrClNO2S
Molecular Weight340.67 g/mol
Exact Mass338.97
IUPAC Name3-bromo-N-(1-chloro-3-methylbutan-2-yl)benzenesulfonamide
SMILESCC(C)C(CCl)NS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C11H15BrClNO2S/c1-8(2)11(7-13)14-17(15,16)10-5-3-4-9(12)6-10/h3-6,8,11,14H,7H2,1-2H3
InChIKeyDXRPLUZBSFDRPX-UHFFFAOYSA-N
XLogP2.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.67
LogP ≤ 52.99
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-chloro-3-methylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-bromo-N-(1-chloro-3-methylbutan-2-yl)benzenesulfonamide (CID 79267042) is 3-bromo-N-(1-chloro-3-methylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(1-chloro-3-methylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-bromo-N-(1-chloro-3-methylbutan-2-yl)benzenesulfonamide is CC(C)C(CCl)NS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(1-chloro-3-methylbutan-2-yl)benzenesulfonamide?
The InChIKey is DXRPLUZBSFDRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClNO2S/c1-8(2)11(7-13)14-17(15,16)10-5-3-4-9(12)6-10/h3-6,8,11,14H,7H2,1-2H3.
What are the key properties of 3-bromo-N-(1-chloro-3-methylbutan-2-yl)benzenesulfonamide?
3-bromo-N-(1-chloro-3-methylbutan-2-yl)benzenesulfonamide has a molecular weight of 340.67 g/mol, XLogP of 2.99, 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-chloro-3-methylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 79267042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).