N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfinamide

C19H21BrFN3O2S — CID 91292035

IUPACN-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfinamide
SMILESC=CCC1(S(=O)Nc2cc(C)c(=O)n(C)c2Nc2ccc(Br)cc2F)CC1
InChIInChI=1S/C19H21BrFN3O2S/c1-4-7-19(8-9-19)27(26)23-16-10-12(2)18(25)24(3)17(16)22-15-6-5-13(20)11-14(15)21/h4-6,10-11,22-23H,1,7-9H2,2-3H3
InChIKeyFLOALJUPDABRFJ-UHFFFAOYSA-N
MW454.37 g/mol
LogP4.52
Rot. Bonds7

About N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfinamide

N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfinamide (PubChem CID 91292035) has the molecular formula C19H21BrFN3O2S and a molecular weight of 454.37 g/mol. Its IUPAC name is N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfinamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfinamide
PubChem CID91292035
Molecular FormulaC19H21BrFN3O2S
Molecular Weight454.37 g/mol
Exact Mass453.05
IUPAC NameN-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfinamide
SMILESC=CCC1(S(=O)Nc2cc(C)c(=O)n(C)c2Nc2ccc(Br)cc2F)CC1
InChIInChI=1S/C19H21BrFN3O2S/c1-4-7-19(8-9-19)27(26)23-16-10-12(2)18(25)24(3)17(16)22-15-6-5-13(20)11-14(15)21/h4-6,10-11,22-23H,1,7-9H2,2-3H3
InChIKeyFLOALJUPDABRFJ-UHFFFAOYSA-N
XLogP4.52
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-chloro-4-methylanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfinamide
CID 90944160
1-butyl-N-[2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide
CID 91522702
1-(2,2-difluoro-3-hydroxypropyl)-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide
CID 162601475
N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2S)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide
CID 46916398
1-[2,3-bis(phenylmethoxy)propyl]-N-[2-(4-ethyl-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide
CID 91282782
N-[2-(2-chloro-4-methylanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfinamide
CID 91057852
N-[2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-2-(2-methylpropyl)cyclopropane-1-sulfinamide
CID 90856556
N-[2-(4-ethyl-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-4-methylbenzenesulfinamide
CID 90829292
2-(2,4-difluorophenyl)-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide
CID 163948649
2-(4-fluoro-2-hydroxyphenyl)-N-[2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfinamide
CID 90940718
5-[(cyclopropyl-methylidene-oxo-λ6-sulfanyl)amino]-6-(2,4-difluoroanilino)-1,3-dimethylpyridin-2-one
CID 163988544
N-[2-(2-fluoro-4-methylanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-2-(3-hydroxyphenyl)cyclopropane-1-sulfinamide
CID 91355660

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfinamide?
The IUPAC name of N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfinamide (CID 91292035) is N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfinamide.
What is the SMILES notation for N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfinamide?
The canonical SMILES for N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfinamide is C=CCC1(S(=O)Nc2cc(C)c(=O)n(C)c2Nc2ccc(Br)cc2F)CC1.
What is the InChIKey of N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfinamide?
The InChIKey is FLOALJUPDABRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrFN3O2S/c1-4-7-19(8-9-19)27(26)23-16-10-12(2)18(25)24(3)17(16)22-15-6-5-13(20)11-14(15)21/h4-6,10-11,22-23H,1,7-9H2,2-3H3.
What are the key properties of N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfinamide?
N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfinamide has a molecular weight of 454.37 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-prop-2-enylcyclopropane-1-sulfinamide is sourced from PubChem (CID 91292035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).