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

C19H20ClN3O2S — CID 78426033

IUPACN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C19H20ClN3O2S/c1-14-3-6-16(7-4-14)26(24,25)23-11-2-10-21-18-9-12-22-19-13-15(20)5-8-17(18)19/h3-9,12-13,23H,2,10-11H2,1H3,(H,21,22)
InChIKeyNCBDZBRCKNAEMU-UHFFFAOYSA-N
MW389.91 g/mol
LogP3.98
Rot. Bonds7

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

N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-methylbenzenesulfonamide (PubChem CID 78426033) has the molecular formula C19H20ClN3O2S and a molecular weight of 389.91 g/mol. Its IUPAC name is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-methylbenzenesulfonamide
PubChem CID78426033
Molecular FormulaC19H20ClN3O2S
Molecular Weight389.91 g/mol
Exact Mass389.10
IUPAC NameN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C19H20ClN3O2S/c1-14-3-6-16(7-4-14)26(24,25)23-11-2-10-21-18-9-12-22-19-13-15(20)5-8-17(18)19/h3-9,12-13,23H,2,10-11H2,1H3,(H,21,22)
InChIKeyNCBDZBRCKNAEMU-UHFFFAOYSA-N
XLogP3.98
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 53.98
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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Related Compounds

Chloroquine
CID 2719
(+-)-Desethylchloroquine
CID 95478
Bisdesethylchloroquine
CID 122672
Chloroquine Sulfate
CID 91441
Sontoquine
CID 66553
Ro 41-3118
CID 408190
(-)-Chloroquine
CID 444810
4-(3-Quinolinyl)-Benzenesulfonamide
CID 122707123
4-amino-7-chloroquinoline (ACQ)-based compound, 6
CID 221208
N-(7-Chloroquinolin-4-yl)propane-1,3-diamine
CID 245076
(+)-Chloroquine
CID 639540
Quinoline, 7-chloro-4-((4-(diethylamino)cyclohexyl)amino)-
CID 208605

Frequently Asked Questions

What is the IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-methylbenzenesulfonamide (CID 78426033) is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1.
What is the InChIKey of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-methylbenzenesulfonamide?
The InChIKey is NCBDZBRCKNAEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2S/c1-14-3-6-16(7-4-14)26(24,25)23-11-2-10-21-18-9-12-22-19-13-15(20)5-8-17(18)19/h3-9,12-13,23H,2,10-11H2,1H3,(H,21,22).
What are the key properties of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-methylbenzenesulfonamide?
N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-methylbenzenesulfonamide has a molecular weight of 389.91 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 78426033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).