[7-chloro-3-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate

C27H23ClN2O7S — CID 118597138

IUPAC[7-chloro-3-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate
SMILESCOC(=O)Oc1c(CN(C)C(=O)c2ccc(S(C)(=O)=O)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C27H23ClN2O7S/c1-29(25(32)17-9-12-20(13-10-17)38(3,34)35)16-22-24(31)21-14-11-18(28)15-23(21)30(19-7-5-4-6-8-19)26(22)37-27(33)36-2/h4-15H,16H2,1-3H3
InChIKeyKZUIVSUSIBYYQC-UHFFFAOYSA-N
MW555.01 g/mol
LogP4.47
Rot. Bonds6

About [7-chloro-3-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate

[7-chloro-3-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate (PubChem CID 118597138) has the molecular formula C27H23ClN2O7S and a molecular weight of 555.01 g/mol. Its IUPAC name is [7-chloro-3-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate.

Molecular Properties

Compound Name[7-chloro-3-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate
PubChem CID118597138
Molecular FormulaC27H23ClN2O7S
Molecular Weight555.01 g/mol
Exact Mass554.09
IUPAC Name[7-chloro-3-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate
SMILESCOC(=O)Oc1c(CN(C)C(=O)c2ccc(S(C)(=O)=O)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C27H23ClN2O7S/c1-29(25(32)17-9-12-20(13-10-17)38(3,34)35)16-22-24(31)21-14-11-18(28)15-23(21)30(19-7-5-4-6-8-19)26(22)37-27(33)36-2/h4-15H,16H2,1-3H3
InChIKeyKZUIVSUSIBYYQC-UHFFFAOYSA-N
XLogP4.47
TPSA111.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.01
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [7-chloro-3-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate?
The IUPAC name of [7-chloro-3-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate (CID 118597138) is [7-chloro-3-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate.
What is the SMILES notation for [7-chloro-3-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate?
The canonical SMILES for [7-chloro-3-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate is COC(=O)Oc1c(CN(C)C(=O)c2ccc(S(C)(=O)=O)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.
What is the InChIKey of [7-chloro-3-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate?
The InChIKey is KZUIVSUSIBYYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O7S/c1-29(25(32)17-9-12-20(13-10-17)38(3,34)35)16-22-24(31)21-14-11-18(28)15-23(21)30(19-7-5-4-6-8-19)26(22)37-27(33)36-2/h4-15H,16H2,1-3H3.
What are the key properties of [7-chloro-3-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate?
[7-chloro-3-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate has a molecular weight of 555.01 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-3-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate is sourced from PubChem (CID 118597138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).