2,4-difluoro-N-[2-methoxy-5-[4-(2-methyl-3,4-dihydroazocin-7-yl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide

C29H24F2N4O3S — CID 123156974

IUPAC2,4-difluoro-N-[2-methoxy-5-[4-(2-methyl-3,4-dihydroazocin-7-yl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(C4=C/N=C(/C)CCC=C4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C29H24F2N4O3S/c1-18-5-3-4-6-20(16-33-18)23-11-12-32-26-9-7-19(13-24(23)26)21-14-27(29(38-2)34-17-21)35-39(36,37)28-10-8-22(30)15-25(28)31/h4,6-17,35H,3,5H2,1-2H3/b6-4?,20-16?,33-18-
InChIKeyZHCKRGIXXLPCPU-KXPLQXMISA-N
MW546.60 g/mol
LogP6.54
Rot. Bonds6

About 2,4-difluoro-N-[2-methoxy-5-[4-(2-methyl-3,4-dihydroazocin-7-yl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-[4-(2-methyl-3,4-dihydroazocin-7-yl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 123156974) has the molecular formula C29H24F2N4O3S and a molecular weight of 546.60 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[4-(2-methyl-3,4-dihydroazocin-7-yl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methoxy-5-[4-(2-methyl-3,4-dihydroazocin-7-yl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID123156974
Molecular FormulaC29H24F2N4O3S
Molecular Weight546.60 g/mol
Exact Mass546.15
IUPAC Name2,4-difluoro-N-[2-methoxy-5-[4-(2-methyl-3,4-dihydroazocin-7-yl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(C4=C/N=C(/C)CCC=C4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C29H24F2N4O3S/c1-18-5-3-4-6-20(16-33-18)23-11-12-32-26-9-7-19(13-24(23)26)21-14-27(29(38-2)34-17-21)35-39(36,37)28-10-8-22(30)15-25(28)31/h4,6-17,35H,3,5H2,1-2H3/b6-4?,20-16?,33-18-
InChIKeyZHCKRGIXXLPCPU-KXPLQXMISA-N
XLogP6.54
TPSA93.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.60
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-(2-methyl-3,4-dihydroazocin-7-yl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-(2-methyl-3,4-dihydroazocin-7-yl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 123156974) is 2,4-difluoro-N-[2-methoxy-5-[4-(2-methyl-3,4-dihydroazocin-7-yl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-[4-(2-methyl-3,4-dihydroazocin-7-yl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[4-(2-methyl-3,4-dihydroazocin-7-yl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3nccc(C4=C/N=C(/C)CCC=C4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[4-(2-methyl-3,4-dihydroazocin-7-yl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is ZHCKRGIXXLPCPU-KXPLQXMISA-N. The full InChI is InChI=1S/C29H24F2N4O3S/c1-18-5-3-4-6-20(16-33-18)23-11-12-32-26-9-7-19(13-24(23)26)21-14-27(29(38-2)34-17-21)35-39(36,37)28-10-8-22(30)15-25(28)31/h4,6-17,35H,3,5H2,1-2H3/b6-4?,20-16?,33-18-.
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[4-(2-methyl-3,4-dihydroazocin-7-yl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-[4-(2-methyl-3,4-dihydroazocin-7-yl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 546.60 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-methoxy-5-[4-(2-methyl-3,4-dihydroazocin-7-yl)quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 123156974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).