N-[5-[4-[4-(2-ethyl-6-oxomorpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C34H28F2N4O6S — CID 123177713

IUPACN-[5-[4-[4-(2-ethyl-6-oxomorpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCCC1CN(C(=O)c2ccc(-c3ccnc4ccc(-c5cnc(OC)c(NS(=O)(=O)c6ccc(F)cc6F)c5)cc34)cc2)CC(=O)O1
InChIInChI=1S/C34H28F2N4O6S/c1-3-25-18-40(19-32(41)46-25)34(42)21-6-4-20(5-7-21)26-12-13-37-29-10-8-22(14-27(26)29)23-15-30(33(45-2)38-17-23)39-47(43,44)31-11-9-24(35)16-28(31)36/h4-17,25,39H,3,18-19H2,1-2H3
InChIKeyMUYGHGWHQVWGHU-UHFFFAOYSA-N
MW658.68 g/mol
LogP5.83
Rot. Bonds8

About N-[5-[4-[4-(2-ethyl-6-oxomorpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[4-[4-(2-ethyl-6-oxomorpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 123177713) has the molecular formula C34H28F2N4O6S and a molecular weight of 658.68 g/mol. Its IUPAC name is N-[5-[4-[4-(2-ethyl-6-oxomorpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[4-[4-(2-ethyl-6-oxomorpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID123177713
Molecular FormulaC34H28F2N4O6S
Molecular Weight658.68 g/mol
Exact Mass658.17
IUPAC NameN-[5-[4-[4-(2-ethyl-6-oxomorpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCCC1CN(C(=O)c2ccc(-c3ccnc4ccc(-c5cnc(OC)c(NS(=O)(=O)c6ccc(F)cc6F)c5)cc34)cc2)CC(=O)O1
InChIInChI=1S/C34H28F2N4O6S/c1-3-25-18-40(19-32(41)46-25)34(42)21-6-4-20(5-7-21)26-12-13-37-29-10-8-22(14-27(26)29)23-15-30(33(45-2)38-17-23)39-47(43,44)31-11-9-24(35)16-28(31)36/h4-17,25,39H,3,18-19H2,1-2H3
InChIKeyMUYGHGWHQVWGHU-UHFFFAOYSA-N
XLogP5.83
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.68
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[4-(2-ethyl-6-oxomorpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[4-[4-(2-ethyl-6-oxomorpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 123177713) is N-[5-[4-[4-(2-ethyl-6-oxomorpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[4-[4-(2-ethyl-6-oxomorpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[4-[4-(2-ethyl-6-oxomorpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is CCC1CN(C(=O)c2ccc(-c3ccnc4ccc(-c5cnc(OC)c(NS(=O)(=O)c6ccc(F)cc6F)c5)cc34)cc2)CC(=O)O1.
What is the InChIKey of N-[5-[4-[4-(2-ethyl-6-oxomorpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is MUYGHGWHQVWGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F2N4O6S/c1-3-25-18-40(19-32(41)46-25)34(42)21-6-4-20(5-7-21)26-12-13-37-29-10-8-22(14-27(26)29)23-15-30(33(45-2)38-17-23)39-47(43,44)31-11-9-24(35)16-28(31)36/h4-17,25,39H,3,18-19H2,1-2H3.
What are the key properties of N-[5-[4-[4-(2-ethyl-6-oxomorpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-[4-[4-(2-ethyl-6-oxomorpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 658.68 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[4-(2-ethyl-6-oxomorpholine-4-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 123177713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).