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

C18H21BrFN3O4S — CID 46916400

IUPACN-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
SMILESCc1cc(NS(=O)(=O)C2(CCO)CC2)c(Nc2ccc(Br)cc2F)n(C)c1=O
InChIInChI=1S/C18H21BrFN3O4S/c1-11-9-15(22-28(26,27)18(5-6-18)7-8-24)16(23(2)17(11)25)21-14-4-3-12(19)10-13(14)20/h3-4,9-10,21-22,24H,5-8H2,1-2H3
InChIKeySOKOBEULOVTGAF-UHFFFAOYSA-N
MW474.35 g/mol
LogP3.00
Rot. Bonds7

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

N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide (PubChem CID 46916400) has the molecular formula C18H21BrFN3O4S and a molecular weight of 474.35 g/mol. Its IUPAC name is N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
PubChem CID46916400
Molecular FormulaC18H21BrFN3O4S
Molecular Weight474.35 g/mol
Exact Mass473.04
IUPAC NameN-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
SMILESCc1cc(NS(=O)(=O)C2(CCO)CC2)c(Nc2ccc(Br)cc2F)n(C)c1=O
InChIInChI=1S/C18H21BrFN3O4S/c1-11-9-15(22-28(26,27)18(5-6-18)7-8-24)16(23(2)17(11)25)21-14-4-3-12(19)10-13(14)20/h3-4,9-10,21-22,24H,5-8H2,1-2H3
InChIKeySOKOBEULOVTGAF-UHFFFAOYSA-N
XLogP3.00
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.35
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
The IUPAC name of N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide (CID 46916400) is N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide.
What is the SMILES notation for N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
The canonical SMILES for N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide is Cc1cc(NS(=O)(=O)C2(CCO)CC2)c(Nc2ccc(Br)cc2F)n(C)c1=O.
What is the InChIKey of N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
The InChIKey is SOKOBEULOVTGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFN3O4S/c1-11-9-15(22-28(26,27)18(5-6-18)7-8-24)16(23(2)17(11)25)21-14-4-3-12(19)10-13(14)20/h3-4,9-10,21-22,24H,5-8H2,1-2H3.
What are the key properties of N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide has a molecular weight of 474.35 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-(2-hydroxyethyl)cyclopropane-1-sulfonamide is sourced from PubChem (CID 46916400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).