N-(3-bromo-4-methoxybutyl)-3-methylbutane-1-sulfonamide

C10H22BrNO3S — CID 106245684

IUPACN-(3-bromo-4-methoxybutyl)-3-methylbutane-1-sulfonamide
SMILESCOCC(Br)CCNS(=O)(=O)CCC(C)C
InChIInChI=1S/C10H22BrNO3S/c1-9(2)5-7-16(13,14)12-6-4-10(11)8-15-3/h9-10,12H,4-8H2,1-3H3
InChIKeyWWYFWFSLEWYJEZ-UHFFFAOYSA-N
MW316.26 g/mol
LogP1.75
Rot. Bonds9

About N-(3-bromo-4-methoxybutyl)-3-methylbutane-1-sulfonamide

N-(3-bromo-4-methoxybutyl)-3-methylbutane-1-sulfonamide (PubChem CID 106245684) has the molecular formula C10H22BrNO3S and a molecular weight of 316.26 g/mol. Its IUPAC name is N-(3-bromo-4-methoxybutyl)-3-methylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-(3-bromo-4-methoxybutyl)-3-methylbutane-1-sulfonamide
PubChem CID106245684
Molecular FormulaC10H22BrNO3S
Molecular Weight316.26 g/mol
Exact Mass315.05
IUPAC NameN-(3-bromo-4-methoxybutyl)-3-methylbutane-1-sulfonamide
SMILESCOCC(Br)CCNS(=O)(=O)CCC(C)C
InChIInChI=1S/C10H22BrNO3S/c1-9(2)5-7-16(13,14)12-6-4-10(11)8-15-3/h9-10,12H,4-8H2,1-3H3
InChIKeyWWYFWFSLEWYJEZ-UHFFFAOYSA-N
XLogP1.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromo-4-methoxybutyl)-2,2-dimethylpropane-1-sulfonamide
CID 106245673
N-(3-bromo-4-methoxybutyl)propane-2-sulfonamide
CID 106245719
N-(4-bromopentyl)-3-methylbutane-1-sulfonamide
CID 106135738
N-(2-bromo-3-methoxypropyl)-N,3-dimethylbutane-1-sulfonamide
CID 80673815
N-(2-bromo-4,4-dimethylpentyl)-3-methylbutane-1-sulfonamide
CID 107158135
N-(3-bromo-4-methoxybutyl)pyrrolidine-1-sulfonamide
CID 106245632
N-(2,2-dimethoxyethyl)-3-methylbutane-1-sulfonamide
CID 63856064
2-bromo-1-methoxy-6-methylsulfonylhexane
CID 63195962
N-(5-chloro-4-methylpentyl)-3-methylbutane-1-sulfonamide
CID 106158943
N-(4-hydroxypentyl)-3-methylbutane-1-sulfonamide
CID 107271294
N-[2-(tert-butylamino)ethyl]-3-methylbutane-1-sulfonamide
CID 56795208
N-(3-chloro-4-methoxybutyl)-2-methylsulfonylethanesulfonamide
CID 106245439

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methoxybutyl)-3-methylbutane-1-sulfonamide?
The IUPAC name of N-(3-bromo-4-methoxybutyl)-3-methylbutane-1-sulfonamide (CID 106245684) is N-(3-bromo-4-methoxybutyl)-3-methylbutane-1-sulfonamide.
What is the SMILES notation for N-(3-bromo-4-methoxybutyl)-3-methylbutane-1-sulfonamide?
The canonical SMILES for N-(3-bromo-4-methoxybutyl)-3-methylbutane-1-sulfonamide is COCC(Br)CCNS(=O)(=O)CCC(C)C.
What is the InChIKey of N-(3-bromo-4-methoxybutyl)-3-methylbutane-1-sulfonamide?
The InChIKey is WWYFWFSLEWYJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22BrNO3S/c1-9(2)5-7-16(13,14)12-6-4-10(11)8-15-3/h9-10,12H,4-8H2,1-3H3.
What are the key properties of N-(3-bromo-4-methoxybutyl)-3-methylbutane-1-sulfonamide?
N-(3-bromo-4-methoxybutyl)-3-methylbutane-1-sulfonamide has a molecular weight of 316.26 g/mol, XLogP of 1.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methoxybutyl)-3-methylbutane-1-sulfonamide is sourced from PubChem (CID 106245684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).