4-chloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzenesulfonamide

C18H17Cl2N3O2S — CID 78426036

IUPAC4-chloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1
InChIInChI=1S/C18H17Cl2N3O2S/c19-13-2-5-15(6-3-13)26(24,25)23-10-1-9-21-17-8-11-22-18-12-14(20)4-7-16(17)18/h2-8,11-12,23H,1,9-10H2,(H,21,22)
InChIKeyMBNBEGJGNQZQCJ-UHFFFAOYSA-N
MW410.33 g/mol
LogP4.32
Rot. Bonds7

About 4-chloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzenesulfonamide

4-chloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzenesulfonamide (PubChem CID 78426036) has the molecular formula C18H17Cl2N3O2S and a molecular weight of 410.33 g/mol. Its IUPAC name is 4-chloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzenesulfonamide
PubChem CID78426036
Molecular FormulaC18H17Cl2N3O2S
Molecular Weight410.33 g/mol
Exact Mass409.04
IUPAC Name4-chloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1
InChIInChI=1S/C18H17Cl2N3O2S/c19-13-2-5-15(6-3-13)26(24,25)23-10-1-9-21-17-8-11-22-18-12-14(20)4-7-16(17)18/h2-8,11-12,23H,1,9-10H2,(H,21,22)
InChIKeyMBNBEGJGNQZQCJ-UHFFFAOYSA-N
XLogP4.32
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 54.32
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 4-chloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzenesulfonamide (CID 78426036) is 4-chloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzenesulfonamide is O=S(=O)(NCCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzenesulfonamide?
The InChIKey is MBNBEGJGNQZQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O2S/c19-13-2-5-15(6-3-13)26(24,25)23-10-1-9-21-17-8-11-22-18-12-14(20)4-7-16(17)18/h2-8,11-12,23H,1,9-10H2,(H,21,22).
What are the key properties of 4-chloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzenesulfonamide?
4-chloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzenesulfonamide has a molecular weight of 410.33 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]benzenesulfonamide is sourced from PubChem (CID 78426036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).