N-butyl-2,5-dichloro-N-[(2-chloroquinolin-3-yl)methyl]benzenesulfonamide

C20H19Cl3N2O2S — CID 42706463

IUPACN-butyl-2,5-dichloro-N-[(2-chloroquinolin-3-yl)methyl]benzenesulfonamide
SMILESCCCCN(Cc1cc2ccccc2nc1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C20H19Cl3N2O2S/c1-2-3-10-25(28(26,27)19-12-16(21)8-9-17(19)22)13-15-11-14-6-4-5-7-18(14)24-20(15)23/h4-9,11-12H,2-3,10,13H2,1H3
InChIKeyQUXXIONCVNEGQN-UHFFFAOYSA-N
MW457.81 g/mol
LogP6.19
Rot. Bonds7

About N-butyl-2,5-dichloro-N-[(2-chloroquinolin-3-yl)methyl]benzenesulfonamide

N-butyl-2,5-dichloro-N-[(2-chloroquinolin-3-yl)methyl]benzenesulfonamide (PubChem CID 42706463) has the molecular formula C20H19Cl3N2O2S and a molecular weight of 457.81 g/mol. Its IUPAC name is N-butyl-2,5-dichloro-N-[(2-chloroquinolin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-2,5-dichloro-N-[(2-chloroquinolin-3-yl)methyl]benzenesulfonamide
PubChem CID42706463
Molecular FormulaC20H19Cl3N2O2S
Molecular Weight457.81 g/mol
Exact Mass456.02
IUPAC NameN-butyl-2,5-dichloro-N-[(2-chloroquinolin-3-yl)methyl]benzenesulfonamide
SMILESCCCCN(Cc1cc2ccccc2nc1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C20H19Cl3N2O2S/c1-2-3-10-25(28(26,27)19-12-16(21)8-9-17(19)22)13-15-11-14-6-4-5-7-18(14)24-20(15)23/h4-9,11-12H,2-3,10,13H2,1H3
InChIKeyQUXXIONCVNEGQN-UHFFFAOYSA-N
XLogP6.19
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.81
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-butyl-2,5-dichloro-N-[(2-chloroquinolin-3-yl)methyl]benzenesulfonamide with MolForge

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Related Compounds

N-(2-bromoethyl)-N-butyl-2,5-dichlorobenzenesulfonamide
CID 80669261
ethyl 5-[(2,5-dichlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]pentanoate
CID 4179075
N-benzyl-2-[butyl-(2,5-dichlorophenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3567239
N,N-dibutyl-5-chloro-2-nitrobenzenesulfonamide
CID 7574217
2-[(2-chloroquinolin-3-yl)methyl-propylamino]ethanol
CID 60692441
N-butyl-N-[(2-chloroquinolin-3-yl)methyl]-3,5-dimethoxybenzamide
CID 42706440
N-[(2-chloroquinolin-3-yl)methyl]-N-(2-phenylethyl)tetradecanamide
CID 42706224
N-butyl-2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]acetamide
CID 4233254
1-[(2-chloroquinolin-3-yl)methyl-methylamino]-2-methylpropan-2-ol
CID 78964550
N-(2-bromoethyl)-N-butyl-2-chlorobenzenesulfonamide
CID 80668725
1-(2-chloroquinolin-3-yl)propan-2-one
CID 116985236
N-tert-butyl-2-[(2-chloroquinolin-3-yl)methyl-ethylamino]acetamide
CID 8794209

Frequently Asked Questions

What is the IUPAC name of N-butyl-2,5-dichloro-N-[(2-chloroquinolin-3-yl)methyl]benzenesulfonamide?
The IUPAC name of N-butyl-2,5-dichloro-N-[(2-chloroquinolin-3-yl)methyl]benzenesulfonamide (CID 42706463) is N-butyl-2,5-dichloro-N-[(2-chloroquinolin-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for N-butyl-2,5-dichloro-N-[(2-chloroquinolin-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for N-butyl-2,5-dichloro-N-[(2-chloroquinolin-3-yl)methyl]benzenesulfonamide is CCCCN(Cc1cc2ccccc2nc1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of N-butyl-2,5-dichloro-N-[(2-chloroquinolin-3-yl)methyl]benzenesulfonamide?
The InChIKey is QUXXIONCVNEGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3N2O2S/c1-2-3-10-25(28(26,27)19-12-16(21)8-9-17(19)22)13-15-11-14-6-4-5-7-18(14)24-20(15)23/h4-9,11-12H,2-3,10,13H2,1H3.
What are the key properties of N-butyl-2,5-dichloro-N-[(2-chloroquinolin-3-yl)methyl]benzenesulfonamide?
N-butyl-2,5-dichloro-N-[(2-chloroquinolin-3-yl)methyl]benzenesulfonamide has a molecular weight of 457.81 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2,5-dichloro-N-[(2-chloroquinolin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 42706463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).