5-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide

C11H16BrNO3S2 — CID 63960993

IUPAC5-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NCCCSC
InChIInChI=1S/C11H16BrNO3S2/c1-16-10-5-4-9(12)8-11(10)18(14,15)13-6-3-7-17-2/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyPDXNQXXQEXZOPY-UHFFFAOYSA-N
MW354.29 g/mol
LogP2.49
Rot. Bonds7

About 5-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide

5-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide (PubChem CID 63960993) has the molecular formula C11H16BrNO3S2 and a molecular weight of 354.29 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide
PubChem CID63960993
Molecular FormulaC11H16BrNO3S2
Molecular Weight354.29 g/mol
Exact Mass352.98
IUPAC Name5-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NCCCSC
InChIInChI=1S/C11H16BrNO3S2/c1-16-10-5-4-9(12)8-11(10)18(14,15)13-6-3-7-17-2/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyPDXNQXXQEXZOPY-UHFFFAOYSA-N
XLogP2.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(3-cyclopropylpropyl)-2-methoxybenzenesulfonamide
CID 115638749
5-bromo-2-methoxy-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 8843266
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63963333
5-bromo-2-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
CID 8824149
5-bromo-2-methoxy-N-(2-methylsulfinylethyl)benzenesulfonamide
CID 113237489
5-bromo-2-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 2059491
N-(2-amino-2-methylpropyl)-5-bromo-2-methoxybenzenesulfonamide
CID 113282767
4-bromo-2-chloro-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 113238999
5-bromo-N-(4-methylsulfanylbutyl)-2-nitrobenzenesulfonamide
CID 115638728
5-bromo-2-methoxy-N-prop-2-enylbenzenesulfonamide
CID 27245863
4-bromo-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 104922244
ethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]propanoate
CID 3787204

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The IUPAC name of 5-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide (CID 63960993) is 5-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The canonical SMILES for 5-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide is COc1ccc(Br)cc1S(=O)(=O)NCCCSC.
What is the InChIKey of 5-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The InChIKey is PDXNQXXQEXZOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO3S2/c1-16-10-5-4-9(12)8-11(10)18(14,15)13-6-3-7-17-2/h4-5,8,13H,3,6-7H2,1-2H3.
What are the key properties of 5-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide?
5-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide has a molecular weight of 354.29 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide is sourced from PubChem (CID 63960993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).