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

C18H21BrFN3O3S — CID 143564139

IUPACN-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfinamide
SMILESCc1c(Nc2ccc(Br)cc2F)c(NS(=O)C2(CCO)CC2)cn(C)c1=O
InChIInChI=1S/C18H21BrFN3O3S/c1-11-16(21-14-4-3-12(19)9-13(14)20)15(10-23(2)17(11)25)22-27(26)18(5-6-18)7-8-24/h3-4,9-10,21-22,24H,5-8H2,1-2H3
InChIKeyYKKYVJJNDVBZIX-UHFFFAOYSA-N
MW458.35 g/mol
LogP3.33
Rot. Bonds7

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

N-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfinamide (PubChem CID 143564139) has the molecular formula C18H21BrFN3O3S and a molecular weight of 458.35 g/mol. Its IUPAC name is N-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfinamide.

Molecular Properties

Compound NameN-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfinamide
PubChem CID143564139
Molecular FormulaC18H21BrFN3O3S
Molecular Weight458.35 g/mol
Exact Mass457.05
IUPAC NameN-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfinamide
SMILESCc1c(Nc2ccc(Br)cc2F)c(NS(=O)C2(CCO)CC2)cn(C)c1=O
InChIInChI=1S/C18H21BrFN3O3S/c1-11-16(21-14-4-3-12(19)9-13(14)20)15(10-23(2)17(11)25)22-27(26)18(5-6-18)7-8-24/h3-4,9-10,21-22,24H,5-8H2,1-2H3
InChIKeyYKKYVJJNDVBZIX-UHFFFAOYSA-N
XLogP3.33
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfinamide?
The IUPAC name of N-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfinamide (CID 143564139) is N-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfinamide.
What is the SMILES notation for N-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfinamide?
The canonical SMILES for N-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfinamide is Cc1c(Nc2ccc(Br)cc2F)c(NS(=O)C2(CCO)CC2)cn(C)c1=O.
What is the InChIKey of N-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfinamide?
The InChIKey is YKKYVJJNDVBZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFN3O3S/c1-11-16(21-14-4-3-12(19)9-13(14)20)15(10-23(2)17(11)25)22-27(26)18(5-6-18)7-8-24/h3-4,9-10,21-22,24H,5-8H2,1-2H3.
What are the key properties of N-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfinamide?
N-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfinamide has a molecular weight of 458.35 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfinamide is sourced from PubChem (CID 143564139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).