N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide

C14H21BrN2O2S — CID 90199531

IUPACN-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide
SMILESC=CCC(NS(=O)C(C)(C)C)c1cc(Br)cnc1OC
InChIInChI=1S/C14H21BrN2O2S/c1-6-7-12(17-20(18)14(2,3)4)11-8-10(15)9-16-13(11)19-5/h6,8-9,12,17H,1,7H2,2-5H3
InChIKeyHIZRKFFIJBZEOC-UHFFFAOYSA-N
MW361.31 g/mol
LogP3.52
Rot. Bonds6

About N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide

N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide (PubChem CID 90199531) has the molecular formula C14H21BrN2O2S and a molecular weight of 361.31 g/mol. Its IUPAC name is N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide
PubChem CID90199531
Molecular FormulaC14H21BrN2O2S
Molecular Weight361.31 g/mol
Exact Mass360.05
IUPAC NameN-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide
SMILESC=CCC(NS(=O)C(C)(C)C)c1cc(Br)cnc1OC
InChIInChI=1S/C14H21BrN2O2S/c1-6-7-12(17-20(18)14(2,3)4)11-8-10(15)9-16-13(11)19-5/h6,8-9,12,17H,1,7H2,2-5H3
InChIKeyHIZRKFFIJBZEOC-UHFFFAOYSA-N
XLogP3.52
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]carbamate
CID 123374562
N-[(1S)-1-(4-methoxyphenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 101416899
N-[(1S)-1-(5-chloro-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 118277373
(1R)-1-(5-bromo-2-methoxy-3-pyridinyl)prop-2-en-1-amine
CID 130632467
(1S)-1-(5-bromo-2-methoxy-3-pyridinyl)prop-2-en-1-amine
CID 130690048
2-methyl-N-[(1R)-1-(4-methylphenyl)but-3-enyl]propane-2-sulfinamide
CID 101416898
(S)-N-[(1S)-1-(4-bromoquinolin-2-yl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 142402493
N-[3-amino-1-(5-bromo-2-pyridinyl)propyl]-2-methylpropane-2-sulfinamide
CID 118391797
N-[(1R)-1-(4-fluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 101416892
N-[(1S)-1-(4-chloro-3-fluoro-2-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 90199777
2-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]but-3-enyl]propane-2-sulfinamide
CID 171105161
(4R)-4-(5-fluoro-2-methoxy-3-pyridinyl)-2-methylhept-6-ene-2-sulfinamide
CID 155613987

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide (CID 90199531) is N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide is C=CCC(NS(=O)C(C)(C)C)c1cc(Br)cnc1OC.
What is the InChIKey of N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
The InChIKey is HIZRKFFIJBZEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S/c1-6-7-12(17-20(18)14(2,3)4)11-8-10(15)9-16-13(11)19-5/h6,8-9,12,17H,1,7H2,2-5H3.
What are the key properties of N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide?
N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide has a molecular weight of 361.31 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-2-methoxy-3-pyridinyl)but-3-enyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 90199531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).