4-bromo-N-(3-hydroxypropyl)-5-methyl-2-propan-2-ylbenzenesulfonamide

C13H20BrNO3S — CID 50876872

IUPAC4-bromo-N-(3-hydroxypropyl)-5-methyl-2-propan-2-ylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCCO)c(C(C)C)cc1Br
InChIInChI=1S/C13H20BrNO3S/c1-9(2)11-8-12(14)10(3)7-13(11)19(17,18)15-5-4-6-16/h7-9,15-16H,4-6H2,1-3H3
InChIKeyMSDPPXZUPYMYRK-UHFFFAOYSA-N
MW350.28 g/mol
LogP2.54
Rot. Bonds6

About 4-bromo-N-(3-hydroxypropyl)-5-methyl-2-propan-2-ylbenzenesulfonamide

4-bromo-N-(3-hydroxypropyl)-5-methyl-2-propan-2-ylbenzenesulfonamide (PubChem CID 50876872) has the molecular formula C13H20BrNO3S and a molecular weight of 350.28 g/mol. Its IUPAC name is 4-bromo-N-(3-hydroxypropyl)-5-methyl-2-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(3-hydroxypropyl)-5-methyl-2-propan-2-ylbenzenesulfonamide
PubChem CID50876872
Molecular FormulaC13H20BrNO3S
Molecular Weight350.28 g/mol
Exact Mass349.03
IUPAC Name4-bromo-N-(3-hydroxypropyl)-5-methyl-2-propan-2-ylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCCO)c(C(C)C)cc1Br
InChIInChI=1S/C13H20BrNO3S/c1-9(2)11-8-12(14)10(3)7-13(11)19(17,18)15-5-4-6-16/h7-9,15-16H,4-6H2,1-3H3
InChIKeyMSDPPXZUPYMYRK-UHFFFAOYSA-N
XLogP2.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 52.54
H-Bond Donors ≤ 52
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-chloro-N-(3-hydroxypropyl)-5-methylbenzenesulfonamide
CID 50876317
2,5-dibromo-N-(5-bromo-4-methylpentyl)-4-methylbenzenesulfonamide
CID 106158589
5-ethoxy-N-(3-hydroxypropyl)-2,4-dimethylbenzenesulfonamide
CID 50876879
2,5-dibromo-N-(6-chlorohexyl)-4-methylbenzenesulfonamide
CID 107849088
4-bromo-5-methyl-2-propan-2-yl-N-pyridin-3-ylbenzenesulfonamide
CID 39845617
5-bromo-N-[(2S)-2-hydroxypropyl]-2,4-dimethylbenzenesulfonamide
CID 51860913
2,5-dibromo-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 83030925
4-bromo-2,5-dimethyl-N-prop-2-enylbenzenesulfonamide
CID 25252496
4-cyano-N-(4-hydroxybutyl)-2-methylbenzenesulfonamide
CID 106997450
N-(2-aminoethyl)-2,5-dibromo-4-methylbenzenesulfonamide;hydrochloride
CID 119960307
5-amino-N-(6-hydroxyhexyl)-2-methylbenzenesulfonamide
CID 107843500
5-amino-2-bromo-N-(4-hydroxybutyl)benzenesulfonamide
CID 106840167

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-hydroxypropyl)-5-methyl-2-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-(3-hydroxypropyl)-5-methyl-2-propan-2-ylbenzenesulfonamide (CID 50876872) is 4-bromo-N-(3-hydroxypropyl)-5-methyl-2-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(3-hydroxypropyl)-5-methyl-2-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-(3-hydroxypropyl)-5-methyl-2-propan-2-ylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCCCO)c(C(C)C)cc1Br.
What is the InChIKey of 4-bromo-N-(3-hydroxypropyl)-5-methyl-2-propan-2-ylbenzenesulfonamide?
The InChIKey is MSDPPXZUPYMYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3S/c1-9(2)11-8-12(14)10(3)7-13(11)19(17,18)15-5-4-6-16/h7-9,15-16H,4-6H2,1-3H3.
What are the key properties of 4-bromo-N-(3-hydroxypropyl)-5-methyl-2-propan-2-ylbenzenesulfonamide?
4-bromo-N-(3-hydroxypropyl)-5-methyl-2-propan-2-ylbenzenesulfonamide has a molecular weight of 350.28 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-hydroxypropyl)-5-methyl-2-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 50876872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).