5-bromo-2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-3-(sulfinoamino)pyridine

C13H20BrN3O4S — CID 170302146

IUPAC5-bromo-2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-3-(sulfinoamino)pyridine
SMILESCOC1CCN(CCCOc2ncc(Br)cc2NS(=O)O)C1
InChIInChI=1S/C13H20BrN3O4S/c1-20-11-3-5-17(9-11)4-2-6-21-13-12(16-22(18)19)7-10(14)8-15-13/h7-8,11,16H,2-6,9H2,1H3,(H,18,19)
InChIKeyNTEVWLBZFNFIKS-UHFFFAOYSA-N
MW394.29 g/mol
LogP1.88
Rot. Bonds8

About 5-bromo-2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-3-(sulfinoamino)pyridine

5-bromo-2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-3-(sulfinoamino)pyridine (PubChem CID 170302146) has the molecular formula C13H20BrN3O4S and a molecular weight of 394.29 g/mol. Its IUPAC name is 5-bromo-2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-3-(sulfinoamino)pyridine.

Molecular Properties

Compound Name5-bromo-2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-3-(sulfinoamino)pyridine
PubChem CID170302146
Molecular FormulaC13H20BrN3O4S
Molecular Weight394.29 g/mol
Exact Mass393.04
IUPAC Name5-bromo-2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-3-(sulfinoamino)pyridine
SMILESCOC1CCN(CCCOc2ncc(Br)cc2NS(=O)O)C1
InChIInChI=1S/C13H20BrN3O4S/c1-20-11-3-5-17(9-11)4-2-6-21-13-12(16-22(18)19)7-10(14)8-15-13/h7-8,11,16H,2-6,9H2,1H3,(H,18,19)
InChIKeyNTEVWLBZFNFIKS-UHFFFAOYSA-N
XLogP1.88
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-bromo-2-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]methanesulfonamide
CID 165374036
methyl 4-(3-methoxypyrrolidin-1-yl)butanoate
CID 103535204
3-methoxy-1-(2-methoxyethyl)pyrrolidine;methyl hypofluorite
CID 170772093
N-[5-bromo-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide
CID 165374146
N-[2-(3-methoxypyrrolidin-1-yl)ethyl]pyrazine-2-carboxamide
CID 141475453
4-(3-methoxypyrrolidin-1-yl)butanoic acid
CID 103535134
5-(3-methoxypyrrolidin-1-yl)pentanehydrazide
CID 103540509
5-bromo-2-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxypyrimidine
CID 134521035
1-(2-bromophenyl)-3-(3-methoxypyrrolidin-1-yl)propan-1-one
CID 103538762
3-(4-chlorophenyl)-N-[2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
CID 178075319
5-bromo-3-(3-methoxypyrrolidin-1-yl)sulfonylpyridin-2-amine
CID 103538299
4-(3-methoxypyrrolidin-1-yl)butan-1-amine
CID 69155262

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-3-(sulfinoamino)pyridine?
The IUPAC name of 5-bromo-2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-3-(sulfinoamino)pyridine (CID 170302146) is 5-bromo-2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-3-(sulfinoamino)pyridine.
What is the SMILES notation for 5-bromo-2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-3-(sulfinoamino)pyridine?
The canonical SMILES for 5-bromo-2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-3-(sulfinoamino)pyridine is COC1CCN(CCCOc2ncc(Br)cc2NS(=O)O)C1.
What is the InChIKey of 5-bromo-2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-3-(sulfinoamino)pyridine?
The InChIKey is NTEVWLBZFNFIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O4S/c1-20-11-3-5-17(9-11)4-2-6-21-13-12(16-22(18)19)7-10(14)8-15-13/h7-8,11,16H,2-6,9H2,1H3,(H,18,19).
What are the key properties of 5-bromo-2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-3-(sulfinoamino)pyridine?
5-bromo-2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-3-(sulfinoamino)pyridine has a molecular weight of 394.29 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(3-methoxypyrrolidin-1-yl)propoxy]-3-(sulfinoamino)pyridine is sourced from PubChem (CID 170302146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).