2,4-difluoro-N-[2-methyl-5-[4-[4-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide

C33H24F2N4O5S — CID 58491880

IUPAC2,4-difluoro-N-[2-methyl-5-[4-[4-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCc1ncc(-c2ccc3nccc(-c4ccc(C(=O)N5C[C@H]6C[C@@H]5C(=O)O6)cc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C33H24F2N4O5S/c1-18-29(38-45(42,43)31-9-7-23(34)14-27(31)35)13-22(16-37-18)21-6-8-28-26(12-21)25(10-11-36-28)19-2-4-20(5-3-19)32(40)39-17-24-15-30(39)33(41)44-24/h2-14,16,24,30,38H,15,17H2,1H3/t24-,30-/m1/s1
InChIKeyOMUAOQBSQYFNPX-AYWVHJORSA-N
MW626.64 g/mol
LogP5.49
Rot. Bonds6

About 2,4-difluoro-N-[2-methyl-5-[4-[4-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methyl-5-[4-[4-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 58491880) has the molecular formula C33H24F2N4O5S and a molecular weight of 626.64 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methyl-5-[4-[4-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methyl-5-[4-[4-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID58491880
Molecular FormulaC33H24F2N4O5S
Molecular Weight626.64 g/mol
Exact Mass626.14
IUPAC Name2,4-difluoro-N-[2-methyl-5-[4-[4-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCc1ncc(-c2ccc3nccc(-c4ccc(C(=O)N5C[C@H]6C[C@@H]5C(=O)O6)cc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C33H24F2N4O5S/c1-18-29(38-45(42,43)31-9-7-23(34)14-27(31)35)13-22(16-37-18)21-6-8-28-26(12-21)25(10-11-36-28)19-2-4-20(5-3-19)32(40)39-17-24-15-30(39)33(41)44-24/h2-14,16,24,30,38H,15,17H2,1H3/t24-,30-/m1/s1
InChIKeyOMUAOQBSQYFNPX-AYWVHJORSA-N
XLogP5.49
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.64
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,4-difluoro-N-[2-methyl-5-[4-[4-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methyl-5-[4-[4-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methyl-5-[4-[4-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 58491880) is 2,4-difluoro-N-[2-methyl-5-[4-[4-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-methyl-5-[4-[4-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methyl-5-[4-[4-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is Cc1ncc(-c2ccc3nccc(-c4ccc(C(=O)N5C[C@H]6C[C@@H]5C(=O)O6)cc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methyl-5-[4-[4-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is OMUAOQBSQYFNPX-AYWVHJORSA-N. The full InChI is InChI=1S/C33H24F2N4O5S/c1-18-29(38-45(42,43)31-9-7-23(34)14-27(31)35)13-22(16-37-18)21-6-8-28-26(12-21)25(10-11-36-28)19-2-4-20(5-3-19)32(40)39-17-24-15-30(39)33(41)44-24/h2-14,16,24,30,38H,15,17H2,1H3/t24-,30-/m1/s1.
What are the key properties of 2,4-difluoro-N-[2-methyl-5-[4-[4-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methyl-5-[4-[4-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 626.64 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-methyl-5-[4-[4-[(1R,4R)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 58491880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).