5-bromo-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide

C13H20BrNO3S — CID 33143864

IUPAC5-bromo-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide
SMILESCc1ccc(Br)cc1S(=O)(=O)NCCCOC(C)C
InChIInChI=1S/C13H20BrNO3S/c1-10(2)18-8-4-7-15-19(16,17)13-9-12(14)6-5-11(13)3/h5-6,9-10,15H,4,7-8H2,1-3H3
InChIKeyAMROXEGGXLAEEI-UHFFFAOYSA-N
MW350.28 g/mol
LogP2.85
Rot. Bonds7

About 5-bromo-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide

5-bromo-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide (PubChem CID 33143864) has the molecular formula C13H20BrNO3S and a molecular weight of 350.28 g/mol. Its IUPAC name is 5-bromo-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide
PubChem CID33143864
Molecular FormulaC13H20BrNO3S
Molecular Weight350.28 g/mol
Exact Mass349.03
IUPAC Name5-bromo-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide
SMILESCc1ccc(Br)cc1S(=O)(=O)NCCCOC(C)C
InChIInChI=1S/C13H20BrNO3S/c1-10(2)18-8-4-7-15-19(16,17)13-9-12(14)6-5-11(13)3/h5-6,9-10,15H,4,7-8H2,1-3H3
InChIKeyAMROXEGGXLAEEI-UHFFFAOYSA-N
XLogP2.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 104919595
5-bromo-2-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 8777819
2-amino-5-bromo-N-(3-propan-2-yloxypropyl)pyridine-3-sulfonamide
CID 22515915
5-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide
CID 8513346
5-bromo-2-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 62658357
5-bromo-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
CID 102697631
5-bromo-N-[(2S)-2-hydroxypropyl]-2-methylbenzenesulfonamide
CID 83029794
5-bromo-2-methyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83147355
4-methoxy-2-methyl-5-propan-2-yl-N-(3-propan-2-yloxypropyl)benzenesulfonamide
CID 99839747
5-bromo-2-methyl-N-[2-(methylamino)propyl]benzenesulfonamide
CID 120824478
5-bromo-N-(2-cyclopropylpropyl)-2-methylbenzenesulfonamide
CID 113226818
5-amino-4-bromo-2-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 114626119

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide?
The IUPAC name of 5-bromo-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide (CID 33143864) is 5-bromo-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide?
The canonical SMILES for 5-bromo-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide is Cc1ccc(Br)cc1S(=O)(=O)NCCCOC(C)C.
What is the InChIKey of 5-bromo-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide?
The InChIKey is AMROXEGGXLAEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3S/c1-10(2)18-8-4-7-15-19(16,17)13-9-12(14)6-5-11(13)3/h5-6,9-10,15H,4,7-8H2,1-3H3.
What are the key properties of 5-bromo-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide?
5-bromo-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide has a molecular weight of 350.28 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide is sourced from PubChem (CID 33143864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).