2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-methylsulfonylquinolin-6-yl]-6-methoxyphenol

C26H26ClN3O4S — CID 66715947

IUPAC2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-methylsulfonylquinolin-6-yl]-6-methoxyphenol
SMILESCOc1cc(-c2ccc3ncc(S(C)(=O)=O)c(Nc4ccc(CN(C)C)cc4)c3c2)cc(Cl)c1O
InChIInChI=1S/C26H26ClN3O4S/c1-30(2)15-16-5-8-19(9-6-16)29-25-20-11-17(18-12-21(27)26(31)23(13-18)34-3)7-10-22(20)28-14-24(25)35(4,32)33/h5-14,31H,15H2,1-4H3,(H,28,29)
InChIKeyUEWITZAKAVQEQW-UHFFFAOYSA-N
MW512.03 g/mol
LogP5.48
Rot. Bonds7

About 2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-methylsulfonylquinolin-6-yl]-6-methoxyphenol

2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-methylsulfonylquinolin-6-yl]-6-methoxyphenol (PubChem CID 66715947) has the molecular formula C26H26ClN3O4S and a molecular weight of 512.03 g/mol. Its IUPAC name is 2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-methylsulfonylquinolin-6-yl]-6-methoxyphenol.

Molecular Properties

Compound Name2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-methylsulfonylquinolin-6-yl]-6-methoxyphenol
PubChem CID66715947
Molecular FormulaC26H26ClN3O4S
Molecular Weight512.03 g/mol
Exact Mass511.13
IUPAC Name2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-methylsulfonylquinolin-6-yl]-6-methoxyphenol
SMILESCOc1cc(-c2ccc3ncc(S(C)(=O)=O)c(Nc4ccc(CN(C)C)cc4)c3c2)cc(Cl)c1O
InChIInChI=1S/C26H26ClN3O4S/c1-30(2)15-16-5-8-19(9-6-16)29-25-20-11-17(18-12-21(27)26(31)23(13-18)34-3)7-10-22(20)28-14-24(25)35(4,32)33/h5-14,31H,15H2,1-4H3,(H,28,29)
InChIKeyUEWITZAKAVQEQW-UHFFFAOYSA-N
XLogP5.48
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.03
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-methylsulfonylquinolin-6-yl]-6-methoxyphenol?
The IUPAC name of 2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-methylsulfonylquinolin-6-yl]-6-methoxyphenol (CID 66715947) is 2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-methylsulfonylquinolin-6-yl]-6-methoxyphenol.
What is the SMILES notation for 2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-methylsulfonylquinolin-6-yl]-6-methoxyphenol?
The canonical SMILES for 2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-methylsulfonylquinolin-6-yl]-6-methoxyphenol is COc1cc(-c2ccc3ncc(S(C)(=O)=O)c(Nc4ccc(CN(C)C)cc4)c3c2)cc(Cl)c1O.
What is the InChIKey of 2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-methylsulfonylquinolin-6-yl]-6-methoxyphenol?
The InChIKey is UEWITZAKAVQEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O4S/c1-30(2)15-16-5-8-19(9-6-16)29-25-20-11-17(18-12-21(27)26(31)23(13-18)34-3)7-10-22(20)28-14-24(25)35(4,32)33/h5-14,31H,15H2,1-4H3,(H,28,29).
What are the key properties of 2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-methylsulfonylquinolin-6-yl]-6-methoxyphenol?
2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-methylsulfonylquinolin-6-yl]-6-methoxyphenol has a molecular weight of 512.03 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-methylsulfonylquinolin-6-yl]-6-methoxyphenol is sourced from PubChem (CID 66715947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).