N-[2-[(6-chloro-1,2-dimethylquinolin-1-ium-4-yl)amino]ethyl]-N-[4-[(6-fluoro-1,2-dimethylquinolin-1-ium-4-yl)amino]butyl]-4-methoxybenzenesulfonamide

C35H41ClFN5O3S+2 — CID 71210642

IUPACN-[2-[(6-chloro-1,2-dimethylquinolin-1-ium-4-yl)amino]ethyl]-N-[4-[(6-fluoro-1,2-dimethylquinolin-1-ium-4-yl)amino]butyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCCCNc2cc(C)[n+](C)c3ccc(F)cc23)CCNc2cc(C)[n+](C)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C35H39ClFN5O3S/c1-24-20-32(30-22-26(36)8-14-34(30)40(24)3)39-17-19-42(46(43,44)29-12-10-28(45-5)11-13-29)18-7-6-16-38-33-21-25(2)41(4)35-15-9-27(37)23-31(33)35/h8-15,20-23H,6-7,16-19H2,1-5H3/p+2
InChIKeyHHEULXGCLCEOFX-UHFFFAOYSA-P
MW666.26 g/mol
LogP6.06
Rot. Bonds13

About N-[2-[(6-chloro-1,2-dimethylquinolin-1-ium-4-yl)amino]ethyl]-N-[4-[(6-fluoro-1,2-dimethylquinolin-1-ium-4-yl)amino]butyl]-4-methoxybenzenesulfonamide

N-[2-[(6-chloro-1,2-dimethylquinolin-1-ium-4-yl)amino]ethyl]-N-[4-[(6-fluoro-1,2-dimethylquinolin-1-ium-4-yl)amino]butyl]-4-methoxybenzenesulfonamide (PubChem CID 71210642) has the molecular formula C35H41ClFN5O3S+2 and a molecular weight of 666.26 g/mol. Its IUPAC name is N-[2-[(6-chloro-1,2-dimethylquinolin-1-ium-4-yl)amino]ethyl]-N-[4-[(6-fluoro-1,2-dimethylquinolin-1-ium-4-yl)amino]butyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(6-chloro-1,2-dimethylquinolin-1-ium-4-yl)amino]ethyl]-N-[4-[(6-fluoro-1,2-dimethylquinolin-1-ium-4-yl)amino]butyl]-4-methoxybenzenesulfonamide
PubChem CID71210642
Molecular FormulaC35H41ClFN5O3S+2
Molecular Weight666.26 g/mol
Exact Mass665.26
IUPAC NameN-[2-[(6-chloro-1,2-dimethylquinolin-1-ium-4-yl)amino]ethyl]-N-[4-[(6-fluoro-1,2-dimethylquinolin-1-ium-4-yl)amino]butyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCCCNc2cc(C)[n+](C)c3ccc(F)cc23)CCNc2cc(C)[n+](C)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C35H39ClFN5O3S/c1-24-20-32(30-22-26(36)8-14-34(30)40(24)3)39-17-19-42(46(43,44)29-12-10-28(45-5)11-13-29)18-7-6-16-38-33-21-25(2)41(4)35-15-9-27(37)23-31(33)35/h8-15,20-23H,6-7,16-19H2,1-5H3/p+2
InChIKeyHHEULXGCLCEOFX-UHFFFAOYSA-P
XLogP6.06
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.26
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[2-[(6-chloro-1,2-dimethylquinolin-1-ium-4-yl)amino]ethyl]-N-[4-[(6-fluoro-1,2-dimethylquinolin-1-ium-4-yl)amino]butyl]-4-methoxybenzenesulfonamide with MolForge

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Related Compounds

4-methoxy-N,N-bis[3-[(1,2,6-trimethylquinolin-1-ium-4-yl)amino]propyl]benzenesulfonamide
CID 58807160
4-methoxy-N-[2-[(6-methoxy-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-methoxy-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide
CID 58807114
4-chloro-N-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide
CID 58807277
N-(5-bromo-2-pyridinyl)-3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanamide
CID 58807273
6-chloro-1,2-dimethylquinolin-1-ium;4-methoxybenzenesulfonate
CID 177370437
N-[2-(hydroxyamino)oxyethyl]-4-methoxy-N-nonylbenzenesulfonamide
CID 54451158
N,N-bis[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-4-fluorobenzenesulfonamide;N,N-bis[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-4-methoxybenzenesulfonamide;N,N-bis[2-[(7-methyl-1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl]benzenesulfonamide;6-bromo-N-[2-[2-[2-[(6-bromo-2-methylquinolin-4-yl)amino]phenyl]ethyl]phenyl]-2-methylquinolin-4-amine;6-chloro-N-[2-[2-[2-[(6-chloro-2-methylquinolin-4-yl)amino]phenyl]ethyl]phenyl]-2-methylquinolin-4-amine;N'-(6-chloro-2-methylquinolin-4-yl)-N-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]ethane-1,2-diamine;N-(2,6-dimethylquinolin-4-yl)-N'-(6-methoxy-2-methylquinolin-4-yl)pentane-1,5-diamine;2-methyl-N-[2-[2-[2-[(2-methylquinolin-4-yl)amino]ethoxy]ethoxy]ethyl]quinolin-4-amine;N'-(2-methyl-6-phenylmethoxyquinolin-4-yl)-N-[2-[(2-methyl-6-phenylmethoxyquinolin-4-yl)amino]ethyl]ethane-1,2-diamine
CID 160915749
2-chloro-N-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-N-[3-[(6-chloro-2-methylquinolin-4-yl)amino]propyl]benzenesulfonamide
CID 58807260
3-[4-(azepane-1-carbonyl)-2-methoxyphenyl]-1-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl]-1-(4-methoxyphenyl)sulfonylurea
CID 11763843
3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-nitro-2-phenylmethoxyphenyl)propanamide
CID 11456771
N-(2,4-difluorophenyl)-4-methoxy-N-methylbenzenesulfonamide
CID 3746925
2-[2-[3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]propanoylamino]-5-nitrophenoxy]ethyl acetate
CID 11296998

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-chloro-1,2-dimethylquinolin-1-ium-4-yl)amino]ethyl]-N-[4-[(6-fluoro-1,2-dimethylquinolin-1-ium-4-yl)amino]butyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2-[(6-chloro-1,2-dimethylquinolin-1-ium-4-yl)amino]ethyl]-N-[4-[(6-fluoro-1,2-dimethylquinolin-1-ium-4-yl)amino]butyl]-4-methoxybenzenesulfonamide (CID 71210642) is N-[2-[(6-chloro-1,2-dimethylquinolin-1-ium-4-yl)amino]ethyl]-N-[4-[(6-fluoro-1,2-dimethylquinolin-1-ium-4-yl)amino]butyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-[(6-chloro-1,2-dimethylquinolin-1-ium-4-yl)amino]ethyl]-N-[4-[(6-fluoro-1,2-dimethylquinolin-1-ium-4-yl)amino]butyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-[(6-chloro-1,2-dimethylquinolin-1-ium-4-yl)amino]ethyl]-N-[4-[(6-fluoro-1,2-dimethylquinolin-1-ium-4-yl)amino]butyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N(CCCCNc2cc(C)[n+](C)c3ccc(F)cc23)CCNc2cc(C)[n+](C)c3ccc(Cl)cc23)cc1.
What is the InChIKey of N-[2-[(6-chloro-1,2-dimethylquinolin-1-ium-4-yl)amino]ethyl]-N-[4-[(6-fluoro-1,2-dimethylquinolin-1-ium-4-yl)amino]butyl]-4-methoxybenzenesulfonamide?
The InChIKey is HHEULXGCLCEOFX-UHFFFAOYSA-P. The full InChI is InChI=1S/C35H39ClFN5O3S/c1-24-20-32(30-22-26(36)8-14-34(30)40(24)3)39-17-19-42(46(43,44)29-12-10-28(45-5)11-13-29)18-7-6-16-38-33-21-25(2)41(4)35-15-9-27(37)23-31(33)35/h8-15,20-23H,6-7,16-19H2,1-5H3/p+2.
What are the key properties of N-[2-[(6-chloro-1,2-dimethylquinolin-1-ium-4-yl)amino]ethyl]-N-[4-[(6-fluoro-1,2-dimethylquinolin-1-ium-4-yl)amino]butyl]-4-methoxybenzenesulfonamide?
N-[2-[(6-chloro-1,2-dimethylquinolin-1-ium-4-yl)amino]ethyl]-N-[4-[(6-fluoro-1,2-dimethylquinolin-1-ium-4-yl)amino]butyl]-4-methoxybenzenesulfonamide has a molecular weight of 666.26 g/mol, XLogP of 6.06, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-chloro-1,2-dimethylquinolin-1-ium-4-yl)amino]ethyl]-N-[4-[(6-fluoro-1,2-dimethylquinolin-1-ium-4-yl)amino]butyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 71210642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).