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

C19H23BrFN3O5S — CID 46916399

IUPACN-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide
SMILESCc1cc(NS(=O)(=O)C2(C[C@@H](O)CO)CC2)c(Nc2ccc(Br)cc2F)n(C)c1=O
InChIInChI=1S/C19H23BrFN3O5S/c1-11-7-16(23-30(28,29)19(5-6-19)9-13(26)10-25)17(24(2)18(11)27)22-15-4-3-12(20)8-14(15)21/h3-4,7-8,13,22-23,25-26H,5-6,9-10H2,1-2H3/t13-/m1/s1
InChIKeyVRJDZHOSXGKPPQ-CYBMUJFWSA-N
MW504.38 g/mol
LogP2.36
Rot. Bonds8

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

N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide (PubChem CID 46916399) has the molecular formula C19H23BrFN3O5S and a molecular weight of 504.38 g/mol. Its IUPAC name is N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide
PubChem CID46916399
Molecular FormulaC19H23BrFN3O5S
Molecular Weight504.38 g/mol
Exact Mass503.05
IUPAC NameN-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide
SMILESCc1cc(NS(=O)(=O)C2(C[C@@H](O)CO)CC2)c(Nc2ccc(Br)cc2F)n(C)c1=O
InChIInChI=1S/C19H23BrFN3O5S/c1-11-7-16(23-30(28,29)19(5-6-19)9-13(26)10-25)17(24(2)18(11)27)22-15-4-3-12(20)8-14(15)21/h3-4,7-8,13,22-23,25-26H,5-6,9-10H2,1-2H3/t13-/m1/s1
InChIKeyVRJDZHOSXGKPPQ-CYBMUJFWSA-N
XLogP2.36
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.38
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide?
The IUPAC name of N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide (CID 46916399) is N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide.
What is the SMILES notation for N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide?
The canonical SMILES for N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide is Cc1cc(NS(=O)(=O)C2(C[C@@H](O)CO)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-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide?
The InChIKey is VRJDZHOSXGKPPQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23BrFN3O5S/c1-11-7-16(23-30(28,29)19(5-6-19)9-13(26)10-25)17(24(2)18(11)27)22-15-4-3-12(20)8-14(15)21/h3-4,7-8,13,22-23,25-26H,5-6,9-10H2,1-2H3/t13-/m1/s1.
What are the key properties of N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide?
N-[2-(4-bromo-2-fluoroanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide has a molecular weight of 504.38 g/mol, XLogP of 2.36, 8 rotatable bonds, 4 hydrogen bond donors, and 7 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-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide is sourced from PubChem (CID 46916399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).