4-[4-[(4-aminocyclohexyl)amino]-3-methylsulfinylquinolin-6-yl]-2,6-dichlorophenol

C22H23Cl2N3O2S — CID 66716348

IUPAC4-[4-[(4-aminocyclohexyl)amino]-3-methylsulfinylquinolin-6-yl]-2,6-dichlorophenol
SMILESCS(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(N)CC1
InChIInChI=1S/C22H23Cl2N3O2S/c1-30(29)20-11-26-19-7-2-12(13-9-17(23)22(28)18(24)10-13)8-16(19)21(20)27-15-5-3-14(25)4-6-15/h2,7-11,14-15,28H,3-6,25H2,1H3,(H,26,27)
InChIKeyLMMMURGEOQJINQ-UHFFFAOYSA-N
MW464.42 g/mol
LogP5.33
Rot. Bonds4

About 4-[4-[(4-aminocyclohexyl)amino]-3-methylsulfinylquinolin-6-yl]-2,6-dichlorophenol

4-[4-[(4-aminocyclohexyl)amino]-3-methylsulfinylquinolin-6-yl]-2,6-dichlorophenol (PubChem CID 66716348) has the molecular formula C22H23Cl2N3O2S and a molecular weight of 464.42 g/mol. Its IUPAC name is 4-[4-[(4-aminocyclohexyl)amino]-3-methylsulfinylquinolin-6-yl]-2,6-dichlorophenol.

Molecular Properties

Compound Name4-[4-[(4-aminocyclohexyl)amino]-3-methylsulfinylquinolin-6-yl]-2,6-dichlorophenol
PubChem CID66716348
Molecular FormulaC22H23Cl2N3O2S
Molecular Weight464.42 g/mol
Exact Mass463.09
IUPAC Name4-[4-[(4-aminocyclohexyl)amino]-3-methylsulfinylquinolin-6-yl]-2,6-dichlorophenol
SMILESCS(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(N)CC1
InChIInChI=1S/C22H23Cl2N3O2S/c1-30(29)20-11-26-19-7-2-12(13-9-17(23)22(28)18(24)10-13)8-16(19)21(20)27-15-5-3-14(25)4-6-15/h2,7-11,14-15,28H,3-6,25H2,1H3,(H,26,27)
InChIKeyLMMMURGEOQJINQ-UHFFFAOYSA-N
XLogP5.33
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.42
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-aminocyclohexyl)amino]-3-methylsulfinylquinolin-6-yl]-2,6-dichlorophenol?
The IUPAC name of 4-[4-[(4-aminocyclohexyl)amino]-3-methylsulfinylquinolin-6-yl]-2,6-dichlorophenol (CID 66716348) is 4-[4-[(4-aminocyclohexyl)amino]-3-methylsulfinylquinolin-6-yl]-2,6-dichlorophenol.
What is the SMILES notation for 4-[4-[(4-aminocyclohexyl)amino]-3-methylsulfinylquinolin-6-yl]-2,6-dichlorophenol?
The canonical SMILES for 4-[4-[(4-aminocyclohexyl)amino]-3-methylsulfinylquinolin-6-yl]-2,6-dichlorophenol is CS(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)cc2c1NC1CCC(N)CC1.
What is the InChIKey of 4-[4-[(4-aminocyclohexyl)amino]-3-methylsulfinylquinolin-6-yl]-2,6-dichlorophenol?
The InChIKey is LMMMURGEOQJINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O2S/c1-30(29)20-11-26-19-7-2-12(13-9-17(23)22(28)18(24)10-13)8-16(19)21(20)27-15-5-3-14(25)4-6-15/h2,7-11,14-15,28H,3-6,25H2,1H3,(H,26,27).
What are the key properties of 4-[4-[(4-aminocyclohexyl)amino]-3-methylsulfinylquinolin-6-yl]-2,6-dichlorophenol?
4-[4-[(4-aminocyclohexyl)amino]-3-methylsulfinylquinolin-6-yl]-2,6-dichlorophenol has a molecular weight of 464.42 g/mol, XLogP of 5.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-aminocyclohexyl)amino]-3-methylsulfinylquinolin-6-yl]-2,6-dichlorophenol is sourced from PubChem (CID 66716348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).