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

C31H28F2N4O4S — CID 74539862

IUPAC2,4-difluoro-N-[5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(-c4ccc(CN(C)CCO)cc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C31H28F2N4O4S/c1-37(13-14-38)19-20-3-5-21(6-4-20)25-11-12-34-28-9-7-22(15-26(25)28)23-16-29(31(41-2)35-18-23)36-42(39,40)30-10-8-24(32)17-27(30)33/h3-12,15-18,36,38H,13-14,19H2,1-2H3
InChIKeyWKECSELYDBZHQV-UHFFFAOYSA-N
MW590.65 g/mol
LogP5.48
Rot. Bonds10

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

2,4-difluoro-N-[5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide (PubChem CID 74539862) has the molecular formula C31H28F2N4O4S and a molecular weight of 590.65 g/mol. Its IUPAC name is 2,4-difluoro-N-[5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide
PubChem CID74539862
Molecular FormulaC31H28F2N4O4S
Molecular Weight590.65 g/mol
Exact Mass590.18
IUPAC Name2,4-difluoro-N-[5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(-c4ccc(CN(C)CCO)cc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C31H28F2N4O4S/c1-37(13-14-38)19-20-3-5-21(6-4-20)25-11-12-34-28-9-7-22(15-26(25)28)23-16-29(31(41-2)35-18-23)36-42(39,40)30-10-8-24(32)17-27(30)33/h3-12,15-18,36,38H,13-14,19H2,1-2H3
InChIKeyWKECSELYDBZHQV-UHFFFAOYSA-N
XLogP5.48
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.65
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Omipalisib
CID 25167777
2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 58441681
10,12-Difluoro-5-methoxy-8,8-dioxo-8lambda6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one
CID 71041954
4-fluoro-N-[2-methoxy-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 74539045
2,4-difluoro-N-[2-methoxy-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 74539799
2,4-difluoro-N-[2-methoxy-5-[4-[4-[(2-methylimidazol-1-yl)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 118352671
N-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methoxyquinolin-3-yl]-2-morpholin-4-ylacetamide
CID 137647250
2,4-difluoro-N-[2-methoxy-5-[4-[(E)-4-(4-methylpiperazin-1-yl)-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 162644684
2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylquinazolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 122178110
2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 122178112
N-[5-(2-amino-4-pyridin-4-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 122178113
2,4-difluoro-N-[2-methoxy-5-[4-(4-morpholinyl)-6-quinazolinyl]-3-pyridinyl]Benzenesulfonamide
CID 57545876

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide (CID 74539862) is 2,4-difluoro-N-[5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3nccc(-c4ccc(CN(C)CCO)cc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?
The InChIKey is WKECSELYDBZHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N4O4S/c1-37(13-14-38)19-20-3-5-21(6-4-20)25-11-12-34-28-9-7-22(15-26(25)28)23-16-29(31(41-2)35-18-23)36-42(39,40)30-10-8-24(32)17-27(30)33/h3-12,15-18,36,38H,13-14,19H2,1-2H3.
What are the key properties of 2,4-difluoro-N-[5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide has a molecular weight of 590.65 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 74539862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).