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

C33H37F2N3O3S — CID 130291984

IUPACN-[5-[4-(5-tert-butylcyclooctyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(C4CCCC(C(C)(C)C)CCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C33H37F2N3O3S/c1-33(2,3)24-9-5-7-21(8-6-10-24)26-15-16-36-29-13-11-22(17-27(26)29)23-18-30(32(41-4)37-20-23)38-42(39,40)31-14-12-25(34)19-28(31)35/h11-21,24,38H,5-10H2,1-4H3
InChIKeyUFINDJJAHSVDFT-UHFFFAOYSA-N
MW593.74 g/mol
LogP8.48
Rot. Bonds6

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

N-[5-[4-(5-tert-butylcyclooctyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 130291984) has the molecular formula C33H37F2N3O3S and a molecular weight of 593.74 g/mol. Its IUPAC name is N-[5-[4-(5-tert-butylcyclooctyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[4-(5-tert-butylcyclooctyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID130291984
Molecular FormulaC33H37F2N3O3S
Molecular Weight593.74 g/mol
Exact Mass593.25
IUPAC NameN-[5-[4-(5-tert-butylcyclooctyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(C4CCCC(C(C)(C)C)CCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C33H37F2N3O3S/c1-33(2,3)24-9-5-7-21(8-6-10-24)26-15-16-36-29-13-11-22(17-27(26)29)23-18-30(32(41-4)37-20-23)38-42(39,40)31-14-12-25(34)19-28(31)35/h11-21,24,38H,5-10H2,1-4H3
InChIKeyUFINDJJAHSVDFT-UHFFFAOYSA-N
XLogP8.48
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.74
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 162669761
N-[5-[4-(3,4-dihydroazocin-7-yl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 123953305
2,4-difluoro-N-[2-methoxy-5-(2-methyl-3-quinoxalin-6-ylindazol-5-yl)-3-pyridinyl]benzenesulfonamide
CID 71531982
2,4-difluoro-N-[2-methoxy-5-[4-[4-[(2-methylimidazol-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 118352671
2,4-difluoro-N-[2-methoxy-5-[4-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 74539863
N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine
CID 162510947
2,4-difluoro-N-[2-methoxy-5-[4-[4-(5-oxooxolane-2-carbonyl)piperazin-1-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 70666718
2,4-difluoro-N-[2-methoxy-5-[4-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 162669724
2,4-difluoro-N-[5-(4-fluoro-1-oxo-2H-isoquinolin-7-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide
CID 169171469
N-[5-[4-(2,5-dihydropyridin-4-yl)quinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 175875950
2,4-difluoro-N-[2-methoxy-5-[2-methyl-3-(2-methyl-4-pyridinyl)indazol-5-yl]-3-pyridinyl]benzenesulfonamide
CID 71531936
N-[5-[4-[4-(2-ethyl-6-oxomorpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 123177713

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(5-tert-butylcyclooctyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[4-(5-tert-butylcyclooctyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 130291984) is N-[5-[4-(5-tert-butylcyclooctyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[4-(5-tert-butylcyclooctyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[4-(5-tert-butylcyclooctyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2ccc3nccc(C4CCCC(C(C)(C)C)CCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[5-[4-(5-tert-butylcyclooctyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is UFINDJJAHSVDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F2N3O3S/c1-33(2,3)24-9-5-7-21(8-6-10-24)26-15-16-36-29-13-11-22(17-27(26)29)23-18-30(32(41-4)37-20-23)38-42(39,40)31-14-12-25(34)19-28(31)35/h11-21,24,38H,5-10H2,1-4H3.
What are the key properties of N-[5-[4-(5-tert-butylcyclooctyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-[4-(5-tert-butylcyclooctyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 593.74 g/mol, XLogP of 8.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(5-tert-butylcyclooctyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 130291984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).