N-[2-chloro-5-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2,6-difluorobenzenesulfonamide

C31H32ClF2N3O5S — CID 67073840

IUPACN-[2-chloro-5-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2,6-difluorobenzenesulfonamide
SMILESCOc1cc2c(Oc3ccc(Cl)c(NS(=O)(=O)c4c(F)cccc4F)c3)ccnc2cc1OCCCN1CCC(C)CC1
InChIInChI=1S/C31H32ClF2N3O5S/c1-20-10-14-37(15-11-20)13-4-16-41-30-19-26-22(18-29(30)40-2)28(9-12-35-26)42-21-7-8-23(32)27(17-21)36-43(38,39)31-24(33)5-3-6-25(31)34/h3,5-9,12,17-20,36H,4,10-11,13-16H2,1-2H3
InChIKeyZXAQDPNRSIALFV-UHFFFAOYSA-N
MW632.13 g/mol
LogP7.27
Rot. Bonds11

About N-[2-chloro-5-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2,6-difluorobenzenesulfonamide

N-[2-chloro-5-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 67073840) has the molecular formula C31H32ClF2N3O5S and a molecular weight of 632.13 g/mol. Its IUPAC name is N-[2-chloro-5-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2,6-difluorobenzenesulfonamide
PubChem CID67073840
Molecular FormulaC31H32ClF2N3O5S
Molecular Weight632.13 g/mol
Exact Mass631.17
IUPAC NameN-[2-chloro-5-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2,6-difluorobenzenesulfonamide
SMILESCOc1cc2c(Oc3ccc(Cl)c(NS(=O)(=O)c4c(F)cccc4F)c3)ccnc2cc1OCCCN1CCC(C)CC1
InChIInChI=1S/C31H32ClF2N3O5S/c1-20-10-14-37(15-11-20)13-4-16-41-30-19-26-22(18-29(30)40-2)28(9-12-35-26)42-21-7-8-23(32)27(17-21)36-43(38,39)31-24(33)5-3-6-25(31)34/h3,5-9,12,17-20,36H,4,10-11,13-16H2,1-2H3
InChIKeyZXAQDPNRSIALFV-UHFFFAOYSA-N
XLogP7.27
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.13
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-N-[3-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
CID 67073859
2,5-difluoro-N-[3-methoxy-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
CID 67074639
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]acetamide
CID 90646814
N-[4-fluoro-3-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 67074121
2,6-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
CID 67074092
[[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]urea
CID 154290494
N'-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-methoxypropanimidamide
CID 162672892
methyl 4-[[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]sulfamoyl]-2,3-dihydrothiophene-5-carboxylate
CID 123918528
3,5-dichloro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-methoxybenzenesulfonamide
CID 52913982
4-[3-[4-(3-fluorophenoxy)-6-methoxyquinolin-7-yl]oxypropyl]morpholine
CID 141064103
1-[3,5-difluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3-[2-(2,6-difluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]urea
CID 155554642
1-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea
CID 22667181

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2,6-difluorobenzenesulfonamide (CID 67073840) is N-[2-chloro-5-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2,6-difluorobenzenesulfonamide is COc1cc2c(Oc3ccc(Cl)c(NS(=O)(=O)c4c(F)cccc4F)c3)ccnc2cc1OCCCN1CCC(C)CC1.
What is the InChIKey of N-[2-chloro-5-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is ZXAQDPNRSIALFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF2N3O5S/c1-20-10-14-37(15-11-20)13-4-16-41-30-19-26-22(18-29(30)40-2)28(9-12-35-26)42-21-7-8-23(32)27(17-21)36-43(38,39)31-24(33)5-3-6-25(31)34/h3,5-9,12,17-20,36H,4,10-11,13-16H2,1-2H3.
What are the key properties of N-[2-chloro-5-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2,6-difluorobenzenesulfonamide?
N-[2-chloro-5-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 632.13 g/mol, XLogP of 7.27, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 67073840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).