3-bromo-4-chloro-N-(7-methyloctyl)benzenesulfonamide

C15H23BrClNO2S — CID 106612008

IUPAC3-bromo-4-chloro-N-(7-methyloctyl)benzenesulfonamide
SMILESCC(C)CCCCCCNS(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C15H23BrClNO2S/c1-12(2)7-5-3-4-6-10-18-21(19,20)13-8-9-15(17)14(16)11-13/h8-9,11-12,18H,3-7,10H2,1-2H3
InChIKeyAAAQMMXYOMZFLW-UHFFFAOYSA-N
MW396.78 g/mol
LogP4.99
Rot. Bonds9

About 3-bromo-4-chloro-N-(7-methyloctyl)benzenesulfonamide

3-bromo-4-chloro-N-(7-methyloctyl)benzenesulfonamide (PubChem CID 106612008) has the molecular formula C15H23BrClNO2S and a molecular weight of 396.78 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-(7-methyloctyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-(7-methyloctyl)benzenesulfonamide
PubChem CID106612008
Molecular FormulaC15H23BrClNO2S
Molecular Weight396.78 g/mol
Exact Mass395.03
IUPAC Name3-bromo-4-chloro-N-(7-methyloctyl)benzenesulfonamide
SMILESCC(C)CCCCCCNS(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C15H23BrClNO2S/c1-12(2)7-5-3-4-6-10-18-21(19,20)13-8-9-15(17)14(16)11-13/h8-9,11-12,18H,3-7,10H2,1-2H3
InChIKeyAAAQMMXYOMZFLW-UHFFFAOYSA-N
XLogP4.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.78
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-chloro-N-(5-methylhexyl)benzenesulfonamide
CID 115324593
3-bromo-N-(5-bromopentyl)-4-chlorobenzenesulfonamide
CID 107323027
4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
CID 61046724
2-bromo-5-(5-methylhexylsulfamoyl)benzoic acid
CID 115325025
3-amino-4-methyl-N-(5-methylhexyl)benzenesulfonamide
CID 115324605
3-amino-4-chloro-N-(3-methylbutyl)benzenesulfonamide
CID 29267246
4-chloro-N-(4-methylpentyl)benzenesulfonamide
CID 3318500
4-chloro-3-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 113098372
3-bromo-4-chloro-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 106545043
4-(hydroxymethyl)-N-(7-methyloctyl)benzenesulfonamide
CID 107818586
3-bromo-4-chloro-N-[2-(ethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120708859
3-amino-4-chloro-N-dodecylbenzenesulfonamide
CID 5086420

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-(7-methyloctyl)benzenesulfonamide?
The IUPAC name of 3-bromo-4-chloro-N-(7-methyloctyl)benzenesulfonamide (CID 106612008) is 3-bromo-4-chloro-N-(7-methyloctyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-chloro-N-(7-methyloctyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-chloro-N-(7-methyloctyl)benzenesulfonamide is CC(C)CCCCCCNS(=O)(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-chloro-N-(7-methyloctyl)benzenesulfonamide?
The InChIKey is AAAQMMXYOMZFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrClNO2S/c1-12(2)7-5-3-4-6-10-18-21(19,20)13-8-9-15(17)14(16)11-13/h8-9,11-12,18H,3-7,10H2,1-2H3.
What are the key properties of 3-bromo-4-chloro-N-(7-methyloctyl)benzenesulfonamide?
3-bromo-4-chloro-N-(7-methyloctyl)benzenesulfonamide has a molecular weight of 396.78 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-(7-methyloctyl)benzenesulfonamide is sourced from PubChem (CID 106612008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).