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

C20H25BrFN3O5S — CID 58990823

IUPACN-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]cyclopropane-1-sulfonamide
SMILESCc1c(Nc2ccc(Br)cc2F)c(NS(=O)(=O)C2(CC(CO)CO)CC2)cn(C)c1=O
InChIInChI=1S/C20H25BrFN3O5S/c1-12-18(23-16-4-3-14(21)7-15(16)22)17(9-25(2)19(12)28)24-31(29,30)20(5-6-20)8-13(10-26)11-27/h3-4,7,9,13,23-24,26-27H,5-6,8,10-11H2,1-2H3
InChIKeyNNMVPPCXEJDSLD-UHFFFAOYSA-N
MW518.41 g/mol
LogP2.60
Rot. Bonds9

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

N-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]cyclopropane-1-sulfonamide (PubChem CID 58990823) has the molecular formula C20H25BrFN3O5S and a molecular weight of 518.41 g/mol. Its IUPAC name is N-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]cyclopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]cyclopropane-1-sulfonamide
PubChem CID58990823
Molecular FormulaC20H25BrFN3O5S
Molecular Weight518.41 g/mol
Exact Mass517.07
IUPAC NameN-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]cyclopropane-1-sulfonamide
SMILESCc1c(Nc2ccc(Br)cc2F)c(NS(=O)(=O)C2(CC(CO)CO)CC2)cn(C)c1=O
InChIInChI=1S/C20H25BrFN3O5S/c1-12-18(23-16-4-3-14(21)7-15(16)22)17(9-25(2)19(12)28)24-31(29,30)20(5-6-20)8-13(10-26)11-27/h3-4,7,9,13,23-24,26-27H,5-6,8,10-11H2,1-2H3
InChIKeyNNMVPPCXEJDSLD-UHFFFAOYSA-N
XLogP2.60
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.41
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,3-dihydroxypropyl)-N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
CID 24759451
N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(3-hydroxypropyl)cyclopropane-1-sulfonamide
CID 24759453
N-[4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
CID 24759661
N-[7-(4-bromo-2-fluoroanilino)-6-fluoro-5-oxo-2,3-dihydro-1H-indolizin-8-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
CID 44468408
N-[7-(4-bromo-2-fluoroanilino)-6-methyl-5-oxo-2,3-dihydro-1H-indolizin-8-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
CID 44468539
N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2S)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide
CID 46916398
N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide
CID 46916399
N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
CID 46916400
1-(2,3-Dihydroxy-propyl)-cyclopropanesulfonic acid [7-(4-bromo-2-fluoro-phenylamino)-6-methyl-5-oxo-1,2,3,5-tetrahydro-imidazo[1,2-a]pyridin-8-yl]-amide
CID 52934784
1-(2,3-dihydroxypropyl)-N-[4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
CID 57458189
2-[1-[[4-(4-Bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]sulfamoyl]cyclopropyl]acetic acid
CID 57458191
1-Allyl-cyclopropanesulfonic acid [7-(4-bromo-2-fluoro-phenylamino)-6-methyl-5-oxo-1,2,3,5-tetrahydro-indolizin-8-yl]-amide
CID 57950946

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]cyclopropane-1-sulfonamide?
The IUPAC name of N-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]cyclopropane-1-sulfonamide (CID 58990823) is N-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]cyclopropane-1-sulfonamide.
What is the SMILES notation for N-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]cyclopropane-1-sulfonamide?
The canonical SMILES for N-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]cyclopropane-1-sulfonamide is Cc1c(Nc2ccc(Br)cc2F)c(NS(=O)(=O)C2(CC(CO)CO)CC2)cn(C)c1=O.
What is the InChIKey of N-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]cyclopropane-1-sulfonamide?
The InChIKey is NNMVPPCXEJDSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrFN3O5S/c1-12-18(23-16-4-3-14(21)7-15(16)22)17(9-25(2)19(12)28)24-31(29,30)20(5-6-20)8-13(10-26)11-27/h3-4,7,9,13,23-24,26-27H,5-6,8,10-11H2,1-2H3.
What are the key properties of N-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]cyclopropane-1-sulfonamide?
N-[4-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]cyclopropane-1-sulfonamide has a molecular weight of 518.41 g/mol, XLogP of 2.60, 9 rotatable bonds, 4 hydrogen bond donors, and 7 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-[3-hydroxy-2-(hydroxymethyl)propyl]cyclopropane-1-sulfonamide is sourced from PubChem (CID 58990823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).