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

C9H19BrN2O3S — CID 106245632

IUPACN-(3-bromo-4-methoxybutyl)pyrrolidine-1-sulfonamide
SMILESCOCC(Br)CCNS(=O)(=O)N1CCCC1
InChIInChI=1S/C9H19BrN2O3S/c1-15-8-9(10)4-5-11-16(13,14)12-6-2-3-7-12/h9,11H,2-8H2,1H3
InChIKeyISKYLIDHHPVWRP-UHFFFAOYSA-N
MW315.23 g/mol
LogP0.72
Rot. Bonds7

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

N-(3-bromo-4-methoxybutyl)pyrrolidine-1-sulfonamide (PubChem CID 106245632) has the molecular formula C9H19BrN2O3S and a molecular weight of 315.23 g/mol. Its IUPAC name is N-(3-bromo-4-methoxybutyl)pyrrolidine-1-sulfonamide.

Molecular Properties

Compound NameN-(3-bromo-4-methoxybutyl)pyrrolidine-1-sulfonamide
PubChem CID106245632
Molecular FormulaC9H19BrN2O3S
Molecular Weight315.23 g/mol
Exact Mass314.03
IUPAC NameN-(3-bromo-4-methoxybutyl)pyrrolidine-1-sulfonamide
SMILESCOCC(Br)CCNS(=O)(=O)N1CCCC1
InChIInChI=1S/C9H19BrN2O3S/c1-15-8-9(10)4-5-11-16(13,14)12-6-2-3-7-12/h9,11H,2-8H2,1H3
InChIKeyISKYLIDHHPVWRP-UHFFFAOYSA-N
XLogP0.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 50.72
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-bromobutyl)piperidine-1-sulfonamide
CID 114297689
N-(3-methoxypropyl)pyrrolidine-1-sulfonamide
CID 110705733
N-(2-methoxyethyl)azetidine-1-sulfonamide
CID 164583733
N-(3-bromo-4-methoxybutyl)propane-2-sulfonamide
CID 106245719
N-(3-hydroxybutyl)piperidine-1-sulfonamide
CID 64911230
N-[(3R)-3-aminobutyl]azepane-1-sulfonamide
CID 95037628
N-(3-chloro-4-methoxybutyl)morpholine-4-sulfonamide
CID 106245433
N-(3-bromo-4-methoxybutyl)-2,2-dimethylpropane-1-sulfonamide
CID 106245673
2-methyl-4-(pyrrolidin-1-ylsulfonylamino)butanoic acid
CID 80540441
N-(2-bromo-4,4-dimethylpentyl)pyrrolidine-1-sulfonamide
CID 107158123
N-(3-bromo-4-methoxybutyl)-3-methylbutane-1-sulfonamide
CID 106245684
4-(azepan-1-ylsulfonylamino)-2-methylbutanoic acid
CID 80540504

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methoxybutyl)pyrrolidine-1-sulfonamide?
The IUPAC name of N-(3-bromo-4-methoxybutyl)pyrrolidine-1-sulfonamide (CID 106245632) is N-(3-bromo-4-methoxybutyl)pyrrolidine-1-sulfonamide.
What is the SMILES notation for N-(3-bromo-4-methoxybutyl)pyrrolidine-1-sulfonamide?
The canonical SMILES for N-(3-bromo-4-methoxybutyl)pyrrolidine-1-sulfonamide is COCC(Br)CCNS(=O)(=O)N1CCCC1.
What is the InChIKey of N-(3-bromo-4-methoxybutyl)pyrrolidine-1-sulfonamide?
The InChIKey is ISKYLIDHHPVWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrN2O3S/c1-15-8-9(10)4-5-11-16(13,14)12-6-2-3-7-12/h9,11H,2-8H2,1H3.
What are the key properties of N-(3-bromo-4-methoxybutyl)pyrrolidine-1-sulfonamide?
N-(3-bromo-4-methoxybutyl)pyrrolidine-1-sulfonamide has a molecular weight of 315.23 g/mol, XLogP of 0.72, 7 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)pyrrolidine-1-sulfonamide is sourced from PubChem (CID 106245632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).