2,4-dichloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzenesulfonamide

C18H16Cl3N3O2S — CID 78426172

IUPAC2,4-dichloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl3N3O2S/c19-12-3-5-18(15(21)10-12)27(25,26)24-8-1-7-22-16-6-9-23-17-11-13(20)2-4-14(16)17/h2-6,9-11,24H,1,7-8H2,(H,22,23)
InChIKeyMIVIUWPJOBLBLN-UHFFFAOYSA-N
MW444.77 g/mol
LogP4.98
Rot. Bonds7

About 2,4-dichloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzenesulfonamide

2,4-dichloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzenesulfonamide (PubChem CID 78426172) has the molecular formula C18H16Cl3N3O2S and a molecular weight of 444.77 g/mol. Its IUPAC name is 2,4-dichloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzenesulfonamide
PubChem CID78426172
Molecular FormulaC18H16Cl3N3O2S
Molecular Weight444.77 g/mol
Exact Mass443.00
IUPAC Name2,4-dichloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl3N3O2S/c19-12-3-5-18(15(21)10-12)27(25,26)24-8-1-7-22-16-6-9-23-17-11-13(20)2-4-14(16)17/h2-6,9-11,24H,1,7-8H2,(H,22,23)
InChIKeyMIVIUWPJOBLBLN-UHFFFAOYSA-N
XLogP4.98
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.77
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzenesulfonamide?
The IUPAC name of 2,4-dichloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzenesulfonamide (CID 78426172) is 2,4-dichloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzenesulfonamide?
The canonical SMILES for 2,4-dichloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzenesulfonamide is O=S(=O)(NCCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzenesulfonamide?
The InChIKey is MIVIUWPJOBLBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3N3O2S/c19-12-3-5-18(15(21)10-12)27(25,26)24-8-1-7-22-16-6-9-23-17-11-13(20)2-4-14(16)17/h2-6,9-11,24H,1,7-8H2,(H,22,23).
What are the key properties of 2,4-dichloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzenesulfonamide?
2,4-dichloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzenesulfonamide has a molecular weight of 444.77 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzenesulfonamide is sourced from PubChem (CID 78426172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).