N-[2-(4-chlorophenyl)ethyl]-N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]methanesulfonamide

C24H23ClN2O3S2 — CID 24969871

IUPACN-[2-(4-chlorophenyl)ethyl]-N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]methanesulfonamide
SMILESCOc1ccc2cc(CN(CCc3ccc(Cl)cc3)S(C)(=O)=O)c(-c3ccsc3)nc2c1
InChIInChI=1S/C24H23ClN2O3S2/c1-30-22-8-5-18-13-20(24(26-23(18)14-22)19-10-12-31-16-19)15-27(32(2,28)29)11-9-17-3-6-21(25)7-4-17/h3-8,10,12-14,16H,9,11,15H2,1-2H3
InChIKeyXIWHRWUDXMAMGW-UHFFFAOYSA-N
MW487.05 g/mol
LogP5.63
Rot. Bonds8

About N-[2-(4-chlorophenyl)ethyl]-N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]methanesulfonamide

N-[2-(4-chlorophenyl)ethyl]-N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]methanesulfonamide (PubChem CID 24969871) has the molecular formula C24H23ClN2O3S2 and a molecular weight of 487.05 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]methanesulfonamide
PubChem CID24969871
Molecular FormulaC24H23ClN2O3S2
Molecular Weight487.05 g/mol
Exact Mass486.08
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]methanesulfonamide
SMILESCOc1ccc2cc(CN(CCc3ccc(Cl)cc3)S(C)(=O)=O)c(-c3ccsc3)nc2c1
InChIInChI=1S/C24H23ClN2O3S2/c1-30-22-8-5-18-13-20(24(26-23(18)14-22)19-10-12-31-16-19)15-27(32(2,28)29)11-9-17-3-6-21(25)7-4-17/h3-8,10,12-14,16H,9,11,15H2,1-2H3
InChIKeyXIWHRWUDXMAMGW-UHFFFAOYSA-N
XLogP5.63
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.05
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]methanesulfonamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]methanesulfonamide (CID 24969871) is N-[2-(4-chlorophenyl)ethyl]-N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]methanesulfonamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]methanesulfonamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]methanesulfonamide is COc1ccc2cc(CN(CCc3ccc(Cl)cc3)S(C)(=O)=O)c(-c3ccsc3)nc2c1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]methanesulfonamide?
The InChIKey is XIWHRWUDXMAMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3S2/c1-30-22-8-5-18-13-20(24(26-23(18)14-22)19-10-12-31-16-19)15-27(32(2,28)29)11-9-17-3-6-21(25)7-4-17/h3-8,10,12-14,16H,9,11,15H2,1-2H3.
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]methanesulfonamide?
N-[2-(4-chlorophenyl)ethyl]-N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]methanesulfonamide has a molecular weight of 487.05 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-N-[(7-methoxy-2-thiophen-3-ylquinolin-3-yl)methyl]methanesulfonamide is sourced from PubChem (CID 24969871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).