6-chloro-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine

C24H21ClN2O3S — CID 18560312

IUPAC6-chloro-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine
SMILESCOc1ccc(CNc2c(S(=O)(=O)c3ccc(C)cc3)cnc3ccc(Cl)cc23)cc1
InChIInChI=1S/C24H21ClN2O3S/c1-16-3-10-20(11-4-16)31(28,29)23-15-26-22-12-7-18(25)13-21(22)24(23)27-14-17-5-8-19(30-2)9-6-17/h3-13,15H,14H2,1-2H3,(H,26,27)
InChIKeyXOXVNSSHKHSLNQ-UHFFFAOYSA-N
MW452.96 g/mol
LogP5.65
Rot. Bonds6

About 6-chloro-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine

6-chloro-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine (PubChem CID 18560312) has the molecular formula C24H21ClN2O3S and a molecular weight of 452.96 g/mol. Its IUPAC name is 6-chloro-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine
PubChem CID18560312
Molecular FormulaC24H21ClN2O3S
Molecular Weight452.96 g/mol
Exact Mass452.10
IUPAC Name6-chloro-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine
SMILESCOc1ccc(CNc2c(S(=O)(=O)c3ccc(C)cc3)cnc3ccc(Cl)cc23)cc1
InChIInChI=1S/C24H21ClN2O3S/c1-16-3-10-20(11-4-16)31(28,29)23-15-26-22-12-7-18(25)13-21(22)24(23)27-14-17-5-8-19(30-2)9-6-17/h3-13,15H,14H2,1-2H3,(H,26,27)
InChIKeyXOXVNSSHKHSLNQ-UHFFFAOYSA-N
XLogP5.65
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.96
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine?
The IUPAC name of 6-chloro-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine (CID 18560312) is 6-chloro-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine.
What is the SMILES notation for 6-chloro-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine?
The canonical SMILES for 6-chloro-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine is COc1ccc(CNc2c(S(=O)(=O)c3ccc(C)cc3)cnc3ccc(Cl)cc23)cc1.
What is the InChIKey of 6-chloro-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine?
The InChIKey is XOXVNSSHKHSLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O3S/c1-16-3-10-20(11-4-16)31(28,29)23-15-26-22-12-7-18(25)13-21(22)24(23)27-14-17-5-8-19(30-2)9-6-17/h3-13,15H,14H2,1-2H3,(H,26,27).
What are the key properties of 6-chloro-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine?
6-chloro-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine has a molecular weight of 452.96 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine is sourced from PubChem (CID 18560312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).