N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2-phenylsulfanylacetamide

C21H22ClN3OS — CID 42743609

IUPACN-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)NCCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C21H22ClN3OS/c22-16-8-9-18-19(10-13-24-20(18)14-16)23-11-4-5-12-25-21(26)15-27-17-6-2-1-3-7-17/h1-3,6-10,13-14H,4-5,11-12,15H2,(H,23,24)(H,25,26)
InChIKeyQEHGYLGFLBHJMM-UHFFFAOYSA-N
MW399.95 g/mol
LogP4.99
Rot. Bonds9

About N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2-phenylsulfanylacetamide

N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2-phenylsulfanylacetamide (PubChem CID 42743609) has the molecular formula C21H22ClN3OS and a molecular weight of 399.95 g/mol. Its IUPAC name is N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2-phenylsulfanylacetamide
PubChem CID42743609
Molecular FormulaC21H22ClN3OS
Molecular Weight399.95 g/mol
Exact Mass399.12
IUPAC NameN-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)NCCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C21H22ClN3OS/c22-16-8-9-18-19(10-13-24-20(18)14-16)23-11-4-5-12-25-21(26)15-27-17-6-2-1-3-7-17/h1-3,6-10,13-14H,4-5,11-12,15H2,(H,23,24)(H,25,26)
InChIKeyQEHGYLGFLBHJMM-UHFFFAOYSA-N
XLogP4.99
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.95
LogP ≤ 54.99
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 N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2-phenylsulfanylacetamide (CID 42743609) is N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2-phenylsulfanylacetamide is O=C(CSc1ccccc1)NCCCCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2-phenylsulfanylacetamide?
The InChIKey is QEHGYLGFLBHJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3OS/c22-16-8-9-18-19(10-13-24-20(18)14-16)23-11-4-5-12-25-21(26)15-27-17-6-2-1-3-7-17/h1-3,6-10,13-14H,4-5,11-12,15H2,(H,23,24)(H,25,26).
What are the key properties of N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2-phenylsulfanylacetamide?
N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2-phenylsulfanylacetamide has a molecular weight of 399.95 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 42743609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).