4-[[4-[2-[(7-methylquinolin-4-yl)amino]ethyl]piperazin-1-yl]-(4-sulfamoylphenyl)methyl]benzenesulfonamide

C29H34N6O4S2 — CID 143278202

IUPAC4-[[4-[2-[(7-methylquinolin-4-yl)amino]ethyl]piperazin-1-yl]-(4-sulfamoylphenyl)methyl]benzenesulfonamide
SMILESCc1ccc2c(NCCN3CCN(C(c4ccc(S(N)(=O)=O)cc4)c4ccc(S(N)(=O)=O)cc4)CC3)ccnc2c1
InChIInChI=1S/C29H34N6O4S2/c1-21-2-11-26-27(12-13-32-28(26)20-21)33-14-15-34-16-18-35(19-17-34)29(22-3-7-24(8-4-22)40(30,36)37)23-5-9-25(10-6-23)41(31,38)39/h2-13,20,29H,14-19H2,1H3,(H,32,33)(H2,30,36,37)(H2,31,38,39)
InChIKeyZUYIOSMXENOESS-UHFFFAOYSA-N
MW594.76 g/mol
LogP2.66
Rot. Bonds9

About 4-[[4-[2-[(7-methylquinolin-4-yl)amino]ethyl]piperazin-1-yl]-(4-sulfamoylphenyl)methyl]benzenesulfonamide

4-[[4-[2-[(7-methylquinolin-4-yl)amino]ethyl]piperazin-1-yl]-(4-sulfamoylphenyl)methyl]benzenesulfonamide (PubChem CID 143278202) has the molecular formula C29H34N6O4S2 and a molecular weight of 594.76 g/mol. Its IUPAC name is 4-[[4-[2-[(7-methylquinolin-4-yl)amino]ethyl]piperazin-1-yl]-(4-sulfamoylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[2-[(7-methylquinolin-4-yl)amino]ethyl]piperazin-1-yl]-(4-sulfamoylphenyl)methyl]benzenesulfonamide
PubChem CID143278202
Molecular FormulaC29H34N6O4S2
Molecular Weight594.76 g/mol
Exact Mass594.21
IUPAC Name4-[[4-[2-[(7-methylquinolin-4-yl)amino]ethyl]piperazin-1-yl]-(4-sulfamoylphenyl)methyl]benzenesulfonamide
SMILESCc1ccc2c(NCCN3CCN(C(c4ccc(S(N)(=O)=O)cc4)c4ccc(S(N)(=O)=O)cc4)CC3)ccnc2c1
InChIInChI=1S/C29H34N6O4S2/c1-21-2-11-26-27(12-13-32-28(26)20-21)33-14-15-34-16-18-35(19-17-34)29(22-3-7-24(8-4-22)40(30,36)37)23-5-9-25(10-6-23)41(31,38)39/h2-13,20,29H,14-19H2,1H3,(H,32,33)(H2,30,36,37)(H2,31,38,39)
InChIKeyZUYIOSMXENOESS-UHFFFAOYSA-N
XLogP2.66
TPSA151.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.76
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[(7-methylquinolin-4-yl)amino]ethyl]piperazin-1-yl]-(4-sulfamoylphenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-[[4-[2-[(7-methylquinolin-4-yl)amino]ethyl]piperazin-1-yl]-(4-sulfamoylphenyl)methyl]benzenesulfonamide (CID 143278202) is 4-[[4-[2-[(7-methylquinolin-4-yl)amino]ethyl]piperazin-1-yl]-(4-sulfamoylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[4-[2-[(7-methylquinolin-4-yl)amino]ethyl]piperazin-1-yl]-(4-sulfamoylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-[[4-[2-[(7-methylquinolin-4-yl)amino]ethyl]piperazin-1-yl]-(4-sulfamoylphenyl)methyl]benzenesulfonamide is Cc1ccc2c(NCCN3CCN(C(c4ccc(S(N)(=O)=O)cc4)c4ccc(S(N)(=O)=O)cc4)CC3)ccnc2c1.
What is the InChIKey of 4-[[4-[2-[(7-methylquinolin-4-yl)amino]ethyl]piperazin-1-yl]-(4-sulfamoylphenyl)methyl]benzenesulfonamide?
The InChIKey is ZUYIOSMXENOESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O4S2/c1-21-2-11-26-27(12-13-32-28(26)20-21)33-14-15-34-16-18-35(19-17-34)29(22-3-7-24(8-4-22)40(30,36)37)23-5-9-25(10-6-23)41(31,38)39/h2-13,20,29H,14-19H2,1H3,(H,32,33)(H2,30,36,37)(H2,31,38,39).
What are the key properties of 4-[[4-[2-[(7-methylquinolin-4-yl)amino]ethyl]piperazin-1-yl]-(4-sulfamoylphenyl)methyl]benzenesulfonamide?
4-[[4-[2-[(7-methylquinolin-4-yl)amino]ethyl]piperazin-1-yl]-(4-sulfamoylphenyl)methyl]benzenesulfonamide has a molecular weight of 594.76 g/mol, XLogP of 2.66, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[(7-methylquinolin-4-yl)amino]ethyl]piperazin-1-yl]-(4-sulfamoylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 143278202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).