2,6-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide

C30H31Cl3N4O5S — CID 67074092

IUPAC2,6-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
SMILESCOc1cc2c(Oc3ccc(NS(=O)(=O)c4c(Cl)cccc4Cl)cc3Cl)ccnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C30H31Cl3N4O5S/c1-36-12-14-37(15-13-36)11-4-16-41-29-19-25-21(18-28(29)40-2)26(9-10-34-25)42-27-8-7-20(17-24(27)33)35-43(38,39)30-22(31)5-3-6-23(30)32/h3,5-10,17-19,35H,4,11-16H2,1-2H3
InChIKeyKPCUVZQAGSYDCW-UHFFFAOYSA-N
MW666.03 g/mol
LogP6.81
Rot. Bonds11

About 2,6-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide

2,6-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide (PubChem CID 67074092) has the molecular formula C30H31Cl3N4O5S and a molecular weight of 666.03 g/mol. Its IUPAC name is 2,6-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
PubChem CID67074092
Molecular FormulaC30H31Cl3N4O5S
Molecular Weight666.03 g/mol
Exact Mass664.11
IUPAC Name2,6-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
SMILESCOc1cc2c(Oc3ccc(NS(=O)(=O)c4c(Cl)cccc4Cl)cc3Cl)ccnc2cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C30H31Cl3N4O5S/c1-36-12-14-37(15-13-36)11-4-16-41-29-19-25-21(18-28(29)40-2)26(9-10-34-25)42-27-8-7-20(17-24(27)33)35-43(38,39)30-22(31)5-3-6-23(30)32/h3,5-10,17-19,35H,4,11-16H2,1-2H3
InChIKeyKPCUVZQAGSYDCW-UHFFFAOYSA-N
XLogP6.81
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.03
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
CID 67074579
2,6-difluoro-N-[3-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
CID 67073859
2-hydroxy-N-[3-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
CID 70938682
2-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide
CID 52914085
4-(2-fluorophenoxy)-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline
CID 141291334
2-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]-N-methylbenzeneamine oxide
CID 163866032
2,5-difluoro-N-[3-methoxy-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
CID 67074639
methyl 3-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]thiophene-2-carboxylate
CID 67073830
N-[2-chloro-5-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2,6-difluorobenzenesulfonamide
CID 67073840
3,5-dichloro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-methoxybenzenesulfonamide
CID 52913982
1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxoquinoline-3-carboxamide
CID 71498103
N-[[3-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(3-fluorophenyl)acetamide
CID 58249350

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide?
The IUPAC name of 2,6-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide (CID 67074092) is 2,6-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide is COc1cc2c(Oc3ccc(NS(=O)(=O)c4c(Cl)cccc4Cl)cc3Cl)ccnc2cc1OCCCN1CCN(C)CC1.
What is the InChIKey of 2,6-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide?
The InChIKey is KPCUVZQAGSYDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl3N4O5S/c1-36-12-14-37(15-13-36)11-4-16-41-29-19-25-21(18-28(29)40-2)26(9-10-34-25)42-27-8-7-20(17-24(27)33)35-43(38,39)30-22(31)5-3-6-23(30)32/h3,5-10,17-19,35H,4,11-16H2,1-2H3.
What are the key properties of 2,6-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide?
2,6-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide has a molecular weight of 666.03 g/mol, XLogP of 6.81, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide is sourced from PubChem (CID 67074092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).