N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]cyclopropanesulfinamide

C28H34FN3O4S — CID 129310808

IUPACN-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]cyclopropanesulfinamide
SMILESCOc1cc2c(Oc3ccc(NS(=O)C4CC4)cc3F)ccnc2cc1OCCCN1CCCC(C)C1
InChIInChI=1S/C28H34FN3O4S/c1-19-5-3-12-32(18-19)13-4-14-35-28-17-24-22(16-27(28)34-2)25(10-11-30-24)36-26-9-6-20(15-23(26)29)31-37(33)21-7-8-21/h6,9-11,15-17,19,21,31H,3-5,7-8,12-14,18H2,1-2H3
InChIKeyKOCXQYFGPVTXGR-UHFFFAOYSA-N
MW527.66 g/mol
LogP5.91
Rot. Bonds11

About N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]cyclopropanesulfinamide

N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]cyclopropanesulfinamide (PubChem CID 129310808) has the molecular formula C28H34FN3O4S and a molecular weight of 527.66 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]cyclopropanesulfinamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]cyclopropanesulfinamide
PubChem CID129310808
Molecular FormulaC28H34FN3O4S
Molecular Weight527.66 g/mol
Exact Mass527.23
IUPAC NameN-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]cyclopropanesulfinamide
SMILESCOc1cc2c(Oc3ccc(NS(=O)C4CC4)cc3F)ccnc2cc1OCCCN1CCCC(C)C1
InChIInChI=1S/C28H34FN3O4S/c1-19-5-3-12-32(18-19)13-4-14-35-28-17-24-22(16-27(28)34-2)25(10-11-30-24)36-26-9-6-20(15-23(26)29)31-37(33)21-7-8-21/h6,9-11,15-17,19,21,31H,3-5,7-8,12-14,18H2,1-2H3
InChIKeyKOCXQYFGPVTXGR-UHFFFAOYSA-N
XLogP5.91
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.66
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-sulfonamide
CID 52913751
2-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide
CID 67071565
3,5-dichloro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-methoxybenzenesulfonamide
CID 52913982
2-(1,1-difluoropropyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
CID 143878386
(4-amino-2-fluorophenyl)sulfonyl-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]azanium
CID 143878401
N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]formamide
CID 130443825
1-amino-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]thiourea
CID 118468080
2-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide
CID 52914085
4-(2-fluorophenoxy)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinoline
CID 141064108
[[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]urea
CID 154290494
1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-methylphenyl)urea
CID 141472646
N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxo-1-pyridin-4-ylimidazole-4-carboxamide
CID 141406126

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]cyclopropanesulfinamide?
The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]cyclopropanesulfinamide (CID 129310808) is N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]cyclopropanesulfinamide.
What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]cyclopropanesulfinamide?
The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]cyclopropanesulfinamide is COc1cc2c(Oc3ccc(NS(=O)C4CC4)cc3F)ccnc2cc1OCCCN1CCCC(C)C1.
What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]cyclopropanesulfinamide?
The InChIKey is KOCXQYFGPVTXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O4S/c1-19-5-3-12-32(18-19)13-4-14-35-28-17-24-22(16-27(28)34-2)25(10-11-30-24)36-26-9-6-20(15-23(26)29)31-37(33)21-7-8-21/h6,9-11,15-17,19,21,31H,3-5,7-8,12-14,18H2,1-2H3.
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]cyclopropanesulfinamide?
N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]cyclopropanesulfinamide has a molecular weight of 527.66 g/mol, XLogP of 5.91, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]cyclopropanesulfinamide is sourced from PubChem (CID 129310808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).