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

C19H23BrFN3O5S — CID 70840175

IUPACN-[4-(4-bromo-2-fluoroanilino)-1-(methoxymethyl)-5-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
SMILESCOCn1cc(NS(=O)(=O)C2(CCO)CC2)c(Nc2ccc(Br)cc2F)c(C)c1=O
InChIInChI=1S/C19H23BrFN3O5S/c1-12-17(22-15-4-3-13(20)9-14(15)21)16(10-24(11-29-2)18(12)26)23-30(27,28)19(5-6-19)7-8-25/h3-4,9-10,22-23,25H,5-8,11H2,1-2H3
InChIKeyFRSPQTPEEKTSDG-UHFFFAOYSA-N
MW504.38 g/mol
LogP3.06
Rot. Bonds9

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

N-[4-(4-bromo-2-fluoroanilino)-1-(methoxymethyl)-5-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide (PubChem CID 70840175) has the molecular formula C19H23BrFN3O5S and a molecular weight of 504.38 g/mol. Its IUPAC name is N-[4-(4-bromo-2-fluoroanilino)-1-(methoxymethyl)-5-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(4-bromo-2-fluoroanilino)-1-(methoxymethyl)-5-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
PubChem CID70840175
Molecular FormulaC19H23BrFN3O5S
Molecular Weight504.38 g/mol
Exact Mass503.05
IUPAC NameN-[4-(4-bromo-2-fluoroanilino)-1-(methoxymethyl)-5-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide
SMILESCOCn1cc(NS(=O)(=O)C2(CCO)CC2)c(Nc2ccc(Br)cc2F)c(C)c1=O
InChIInChI=1S/C19H23BrFN3O5S/c1-12-17(22-15-4-3-13(20)9-14(15)21)16(10-24(11-29-2)18(12)26)23-30(27,28)19(5-6-19)7-8-25/h3-4,9-10,22-23,25H,5-8,11H2,1-2H3
InChIKeyFRSPQTPEEKTSDG-UHFFFAOYSA-N
XLogP3.06
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.38
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromo-2-fluoroanilino)-1-(methoxymethyl)-5-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
The IUPAC name of N-[4-(4-bromo-2-fluoroanilino)-1-(methoxymethyl)-5-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide (CID 70840175) is N-[4-(4-bromo-2-fluoroanilino)-1-(methoxymethyl)-5-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide.
What is the SMILES notation for N-[4-(4-bromo-2-fluoroanilino)-1-(methoxymethyl)-5-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
The canonical SMILES for N-[4-(4-bromo-2-fluoroanilino)-1-(methoxymethyl)-5-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide is COCn1cc(NS(=O)(=O)C2(CCO)CC2)c(Nc2ccc(Br)cc2F)c(C)c1=O.
What is the InChIKey of N-[4-(4-bromo-2-fluoroanilino)-1-(methoxymethyl)-5-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
The InChIKey is FRSPQTPEEKTSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrFN3O5S/c1-12-17(22-15-4-3-13(20)9-14(15)21)16(10-24(11-29-2)18(12)26)23-30(27,28)19(5-6-19)7-8-25/h3-4,9-10,22-23,25H,5-8,11H2,1-2H3.
What are the key properties of N-[4-(4-bromo-2-fluoroanilino)-1-(methoxymethyl)-5-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide?
N-[4-(4-bromo-2-fluoroanilino)-1-(methoxymethyl)-5-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide has a molecular weight of 504.38 g/mol, XLogP of 3.06, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromo-2-fluoroanilino)-1-(methoxymethyl)-5-methyl-6-oxo-3-pyridinyl]-1-(2-hydroxyethyl)cyclopropane-1-sulfonamide is sourced from PubChem (CID 70840175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).