N-[5-[4-(3H-azepin-6-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C27H20F2N4O3S — CID 123551098

IUPACN-[5-[4-(3H-azepin-6-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(C4=CN=CCC=C4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C27H20F2N4O3S/c1-36-27-25(33-37(34,35)26-8-6-20(28)14-23(26)29)13-19(16-32-27)17-5-7-24-22(12-17)21(9-11-31-24)18-4-2-3-10-30-15-18/h2,4-16,33H,3H2,1H3
InChIKeyPCONCRPTRLREHU-UHFFFAOYSA-N
MW518.55 g/mol
LogP5.76
Rot. Bonds6

About N-[5-[4-(3H-azepin-6-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[4-(3H-azepin-6-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 123551098) has the molecular formula C27H20F2N4O3S and a molecular weight of 518.55 g/mol. Its IUPAC name is N-[5-[4-(3H-azepin-6-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[4-(3H-azepin-6-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID123551098
Molecular FormulaC27H20F2N4O3S
Molecular Weight518.55 g/mol
Exact Mass518.12
IUPAC NameN-[5-[4-(3H-azepin-6-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(C4=CN=CCC=C4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C27H20F2N4O3S/c1-36-27-25(33-37(34,35)26-8-6-20(28)14-23(26)29)13-19(16-32-27)17-5-7-24-22(12-17)21(9-11-31-24)18-4-2-3-10-30-15-18/h2,4-16,33H,3H2,1H3
InChIKeyPCONCRPTRLREHU-UHFFFAOYSA-N
XLogP5.76
TPSA93.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.55
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(3H-azepin-6-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[4-(3H-azepin-6-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 123551098) is N-[5-[4-(3H-azepin-6-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[4-(3H-azepin-6-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[4-(3H-azepin-6-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2ccc3nccc(C4=CN=CCC=C4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[5-[4-(3H-azepin-6-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is PCONCRPTRLREHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N4O3S/c1-36-27-25(33-37(34,35)26-8-6-20(28)14-23(26)29)13-19(16-32-27)17-5-7-24-22(12-17)21(9-11-31-24)18-4-2-3-10-30-15-18/h2,4-16,33H,3H2,1H3.
What are the key properties of N-[5-[4-(3H-azepin-6-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-[4-(3H-azepin-6-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 518.55 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(3H-azepin-6-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 123551098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).