N-[5-bromo-2-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]methanesulfonamide

C13H19BrFN3O3S — CID 165374036

IUPACN-[5-bromo-2-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(Br)cnc1OCCCN1CCC(F)C1
InChIInChI=1S/C13H19BrFN3O3S/c1-22(19,20)17-12-7-10(14)8-16-13(12)21-6-2-4-18-5-3-11(15)9-18/h7-8,11,17H,2-6,9H2,1H3
InChIKeyMPJWJRXHHMPUQI-UHFFFAOYSA-N
MW396.28 g/mol
LogP2.03
Rot. Bonds7

About N-[5-bromo-2-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]methanesulfonamide

N-[5-bromo-2-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]methanesulfonamide (PubChem CID 165374036) has the molecular formula C13H19BrFN3O3S and a molecular weight of 396.28 g/mol. Its IUPAC name is N-[5-bromo-2-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-bromo-2-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]methanesulfonamide
PubChem CID165374036
Molecular FormulaC13H19BrFN3O3S
Molecular Weight396.28 g/mol
Exact Mass395.03
IUPAC NameN-[5-bromo-2-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(Br)cnc1OCCCN1CCC(F)C1
InChIInChI=1S/C13H19BrFN3O3S/c1-22(19,20)17-12-7-10(14)8-16-13(12)21-6-2-4-18-5-3-11(15)9-18/h7-8,11,17H,2-6,9H2,1H3
InChIKeyMPJWJRXHHMPUQI-UHFFFAOYSA-N
XLogP2.03
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-bromo-2-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]methanesulfonamide (CID 165374036) is N-[5-bromo-2-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-bromo-2-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-bromo-2-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]methanesulfonamide is CS(=O)(=O)Nc1cc(Br)cnc1OCCCN1CCC(F)C1.
What is the InChIKey of N-[5-bromo-2-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]methanesulfonamide?
The InChIKey is MPJWJRXHHMPUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN3O3S/c1-22(19,20)17-12-7-10(14)8-16-13(12)21-6-2-4-18-5-3-11(15)9-18/h7-8,11,17H,2-6,9H2,1H3.
What are the key properties of N-[5-bromo-2-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]methanesulfonamide?
N-[5-bromo-2-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]methanesulfonamide has a molecular weight of 396.28 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-[3-(3-fluoropyrrolidin-1-yl)propoxy]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 165374036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).