3-bromo-N-(5-hydroxypentyl)-4-methoxy-N-methylbenzenesulfonamide

C13H20BrNO4S — CID 104982030

IUPAC3-bromo-N-(5-hydroxypentyl)-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CCCCCO)cc1Br
InChIInChI=1S/C13H20BrNO4S/c1-15(8-4-3-5-9-16)20(17,18)11-6-7-13(19-2)12(14)10-11/h6-7,10,16H,3-5,8-9H2,1-2H3
InChIKeyZUPPMTCNCFFSNT-UHFFFAOYSA-N
MW366.28 g/mol
LogP2.24
Rot. Bonds8

About 3-bromo-N-(5-hydroxypentyl)-4-methoxy-N-methylbenzenesulfonamide

3-bromo-N-(5-hydroxypentyl)-4-methoxy-N-methylbenzenesulfonamide (PubChem CID 104982030) has the molecular formula C13H20BrNO4S and a molecular weight of 366.28 g/mol. Its IUPAC name is 3-bromo-N-(5-hydroxypentyl)-4-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(5-hydroxypentyl)-4-methoxy-N-methylbenzenesulfonamide
PubChem CID104982030
Molecular FormulaC13H20BrNO4S
Molecular Weight366.28 g/mol
Exact Mass365.03
IUPAC Name3-bromo-N-(5-hydroxypentyl)-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CCCCCO)cc1Br
InChIInChI=1S/C13H20BrNO4S/c1-15(8-4-3-5-9-16)20(17,18)11-6-7-13(19-2)12(14)10-11/h6-7,10,16H,3-5,8-9H2,1-2H3
InChIKeyZUPPMTCNCFFSNT-UHFFFAOYSA-N
XLogP2.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 52.24
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

3-bromo-4-methoxy-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61060027
3-bromo-N-butyl-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 61217996
3-bromo-N-(6-hydroxyhexyl)-4-methoxybenzenesulfonamide
CID 103918422
4-amino-3-bromo-N-(3-hydroxypropyl)-N-methylbenzenesulfonamide
CID 114230037
3-bromo-N-cyclobutyl-N-(3-hydroxypropyl)-4-methoxybenzenesulfonamide
CID 102847558
N-(5-hydroxypentyl)-2-methoxy-N,5-dimethylbenzenesulfonamide
CID 107203068
3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 28956911
2-[(3-bromo-4-methoxyphenyl)sulfonyl-methylamino]-N-ethylacetamide
CID 47256526
methyl 4-[5-hydroxypentyl(methyl)sulfamoyl]benzoate
CID 107203072
3-amino-N-(5-hydroxypentyl)-N,4-dimethylbenzenesulfonamide
CID 107197609
N-(3-amino-2,2-dimethylpropyl)-3-bromo-4-methoxy-N-methylbenzenesulfonamide
CID 79653090
3-bromo-N-(cyclopentylmethyl)-4-methoxy-N-methylbenzenesulfonamide
CID 47480383

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(5-hydroxypentyl)-4-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of 3-bromo-N-(5-hydroxypentyl)-4-methoxy-N-methylbenzenesulfonamide (CID 104982030) is 3-bromo-N-(5-hydroxypentyl)-4-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(5-hydroxypentyl)-4-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 3-bromo-N-(5-hydroxypentyl)-4-methoxy-N-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)CCCCCO)cc1Br.
What is the InChIKey of 3-bromo-N-(5-hydroxypentyl)-4-methoxy-N-methylbenzenesulfonamide?
The InChIKey is ZUPPMTCNCFFSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO4S/c1-15(8-4-3-5-9-16)20(17,18)11-6-7-13(19-2)12(14)10-11/h6-7,10,16H,3-5,8-9H2,1-2H3.
What are the key properties of 3-bromo-N-(5-hydroxypentyl)-4-methoxy-N-methylbenzenesulfonamide?
3-bromo-N-(5-hydroxypentyl)-4-methoxy-N-methylbenzenesulfonamide has a molecular weight of 366.28 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(5-hydroxypentyl)-4-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 104982030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).