2,4-difluoro-N-[2-methoxy-5-[4-[4-[(2-methylimidazol-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide

C32H25F2N5O3S — CID 118352671

IUPAC2,4-difluoro-N-[2-methoxy-5-[4-[4-[(2-methylimidazol-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(-c4ccc(Cn5ccnc5C)cc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C32H25F2N5O3S/c1-20-35-13-14-39(20)19-21-3-5-22(6-4-21)26-11-12-36-29-9-7-23(15-27(26)29)24-16-30(32(42-2)37-18-24)38-43(40,41)31-10-8-25(33)17-28(31)34/h3-18,38H,19H2,1-2H3
InChIKeyOUVJFIJCTWGJEX-UHFFFAOYSA-N
MW597.65 g/mol
LogP6.60
Rot. Bonds8

About 2,4-difluoro-N-[2-methoxy-5-[4-[4-[(2-methylimidazol-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-[4-[4-[(2-methylimidazol-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 118352671) has the molecular formula C32H25F2N5O3S and a molecular weight of 597.65 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[4-[4-[(2-methylimidazol-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methoxy-5-[4-[4-[(2-methylimidazol-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID118352671
Molecular FormulaC32H25F2N5O3S
Molecular Weight597.65 g/mol
Exact Mass597.16
IUPAC Name2,4-difluoro-N-[2-methoxy-5-[4-[4-[(2-methylimidazol-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(-c4ccc(Cn5ccnc5C)cc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C32H25F2N5O3S/c1-20-35-13-14-39(20)19-21-3-5-22(6-4-21)26-11-12-36-29-9-7-23(15-27(26)29)24-16-30(32(42-2)37-18-24)38-43(40,41)31-10-8-25(33)17-28(31)34/h3-18,38H,19H2,1-2H3
InChIKeyOUVJFIJCTWGJEX-UHFFFAOYSA-N
XLogP6.60
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.65
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-[(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-(2-methyl-4-pyridinyl)indazol-5-yl]-3-pyridinyl]benzenesulfonamide
CID 71531936
N-[(2,4-difluorophenyl)-methylidene-oxo-λ6-sulfanyl]-2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-amine
CID 162510947
N-[5-[4-[4-(2-ethyl-6-oxomorpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 123177713
N-[5-[4-(5-tert-butylcyclooctyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 130291984
2,4-difluoro-N-[6-[4-[6-(hydroxymethyl)-3-pyridinyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide
CID 176816811
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-[2-amino-3-(2-ethylphenyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 66800685

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-[4-[(2-methylimidazol-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-[4-[(2-methylimidazol-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 118352671) is 2,4-difluoro-N-[2-methoxy-5-[4-[4-[(2-methylimidazol-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-[4-[4-[(2-methylimidazol-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[4-[4-[(2-methylimidazol-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3nccc(-c4ccc(Cn5ccnc5C)cc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[4-[4-[(2-methylimidazol-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is OUVJFIJCTWGJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F2N5O3S/c1-20-35-13-14-39(20)19-21-3-5-22(6-4-21)26-11-12-36-29-9-7-23(15-27(26)29)24-16-30(32(42-2)37-18-24)38-43(40,41)31-10-8-25(33)17-28(31)34/h3-18,38H,19H2,1-2H3.
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[4-[4-[(2-methylimidazol-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-[4-[4-[(2-methylimidazol-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 597.65 g/mol, XLogP of 6.60, 8 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-methoxy-5-[4-[4-[(2-methylimidazol-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 118352671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).