N-[1-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-6-methyl-3,4-dihydro-2H-quinolin-7-yl]-2,6-difluorobenzamide

C27H29F2N3O4S — CID 69092977

IUPACN-[1-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-6-methyl-3,4-dihydro-2H-quinolin-7-yl]-2,6-difluorobenzamide
SMILESCc1cc2c(cc1NC(=O)c1c(F)cccc1F)N(S(=O)(=O)c1ccc(OCCN(C)C)cc1)CCC2
InChIInChI=1S/C27H29F2N3O4S/c1-18-16-19-6-5-13-32(37(34,35)21-11-9-20(10-12-21)36-15-14-31(2)3)25(19)17-24(18)30-27(33)26-22(28)7-4-8-23(26)29/h4,7-12,16-17H,5-6,13-15H2,1-3H3,(H,30,33)
InChIKeyVVOPUWFBWWYMEA-UHFFFAOYSA-N
MW529.61 g/mol
LogP4.61
Rot. Bonds8

About N-[1-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-6-methyl-3,4-dihydro-2H-quinolin-7-yl]-2,6-difluorobenzamide

N-[1-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-6-methyl-3,4-dihydro-2H-quinolin-7-yl]-2,6-difluorobenzamide (PubChem CID 69092977) has the molecular formula C27H29F2N3O4S and a molecular weight of 529.61 g/mol. Its IUPAC name is N-[1-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-6-methyl-3,4-dihydro-2H-quinolin-7-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[1-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-6-methyl-3,4-dihydro-2H-quinolin-7-yl]-2,6-difluorobenzamide
PubChem CID69092977
Molecular FormulaC27H29F2N3O4S
Molecular Weight529.61 g/mol
Exact Mass529.18
IUPAC NameN-[1-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-6-methyl-3,4-dihydro-2H-quinolin-7-yl]-2,6-difluorobenzamide
SMILESCc1cc2c(cc1NC(=O)c1c(F)cccc1F)N(S(=O)(=O)c1ccc(OCCN(C)C)cc1)CCC2
InChIInChI=1S/C27H29F2N3O4S/c1-18-16-19-6-5-13-32(37(34,35)21-11-9-20(10-12-21)36-15-14-31(2)3)25(19)17-24(18)30-27(33)26-22(28)7-4-8-23(26)29/h4,7-12,16-17H,5-6,13-15H2,1-3H3,(H,30,33)
InChIKeyVVOPUWFBWWYMEA-UHFFFAOYSA-N
XLogP4.61
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.61
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-6-methyl-3,4-dihydro-2H-quinolin-7-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[1-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-6-methyl-3,4-dihydro-2H-quinolin-7-yl]-2,6-difluorobenzamide (CID 69092977) is N-[1-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-6-methyl-3,4-dihydro-2H-quinolin-7-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[1-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-6-methyl-3,4-dihydro-2H-quinolin-7-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[1-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-6-methyl-3,4-dihydro-2H-quinolin-7-yl]-2,6-difluorobenzamide is Cc1cc2c(cc1NC(=O)c1c(F)cccc1F)N(S(=O)(=O)c1ccc(OCCN(C)C)cc1)CCC2.
What is the InChIKey of N-[1-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-6-methyl-3,4-dihydro-2H-quinolin-7-yl]-2,6-difluorobenzamide?
The InChIKey is VVOPUWFBWWYMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O4S/c1-18-16-19-6-5-13-32(37(34,35)21-11-9-20(10-12-21)36-15-14-31(2)3)25(19)17-24(18)30-27(33)26-22(28)7-4-8-23(26)29/h4,7-12,16-17H,5-6,13-15H2,1-3H3,(H,30,33).
What are the key properties of N-[1-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-6-methyl-3,4-dihydro-2H-quinolin-7-yl]-2,6-difluorobenzamide?
N-[1-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-6-methyl-3,4-dihydro-2H-quinolin-7-yl]-2,6-difluorobenzamide has a molecular weight of 529.61 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-6-methyl-3,4-dihydro-2H-quinolin-7-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 69092977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).