methyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylsulfonylanilino)-3,4-dihydro-2H-quinolin-6-yl]benzoate

C27H28N2O5S — CID 118719866

IUPACmethyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylsulfonylanilino)-3,4-dihydro-2H-quinolin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)[C@H](Nc2ccc(S(C)(=O)=O)cc2)C[C@H](C)N3C(C)=O)cc1
InChIInChI=1S/C27H28N2O5S/c1-17-15-25(28-22-10-12-23(13-11-22)35(4,32)33)24-16-21(9-14-26(24)29(17)18(2)30)19-5-7-20(8-6-19)27(31)34-3/h5-14,16-17,25,28H,15H2,1-4H3/t17-,25+/m0/s1
InChIKeyUBIAANPPYMMVSI-SSOJOUAXSA-N
MW492.60 g/mol
LogP4.84
Rot. Bonds5

About methyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylsulfonylanilino)-3,4-dihydro-2H-quinolin-6-yl]benzoate

methyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylsulfonylanilino)-3,4-dihydro-2H-quinolin-6-yl]benzoate (PubChem CID 118719866) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is methyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylsulfonylanilino)-3,4-dihydro-2H-quinolin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylsulfonylanilino)-3,4-dihydro-2H-quinolin-6-yl]benzoate
PubChem CID118719866
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Namemethyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylsulfonylanilino)-3,4-dihydro-2H-quinolin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)[C@H](Nc2ccc(S(C)(=O)=O)cc2)C[C@H](C)N3C(C)=O)cc1
InChIInChI=1S/C27H28N2O5S/c1-17-15-25(28-22-10-12-23(13-11-22)35(4,32)33)24-16-21(9-14-26(24)29(17)18(2)30)19-5-7-20(8-6-19)27(31)34-3/h5-14,16-17,25,28H,15H2,1-4H3/t17-,25+/m0/s1
InChIKeyUBIAANPPYMMVSI-SSOJOUAXSA-N
XLogP4.84
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylsulfonylanilino)-3,4-dihydro-2H-quinolin-6-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylsulfonylanilino)-3,4-dihydro-2H-quinolin-6-yl]benzoate?
The IUPAC name of methyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylsulfonylanilino)-3,4-dihydro-2H-quinolin-6-yl]benzoate (CID 118719866) is methyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylsulfonylanilino)-3,4-dihydro-2H-quinolin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylsulfonylanilino)-3,4-dihydro-2H-quinolin-6-yl]benzoate?
The canonical SMILES for methyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylsulfonylanilino)-3,4-dihydro-2H-quinolin-6-yl]benzoate is COC(=O)c1ccc(-c2ccc3c(c2)[C@H](Nc2ccc(S(C)(=O)=O)cc2)C[C@H](C)N3C(C)=O)cc1.
What is the InChIKey of methyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylsulfonylanilino)-3,4-dihydro-2H-quinolin-6-yl]benzoate?
The InChIKey is UBIAANPPYMMVSI-SSOJOUAXSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-17-15-25(28-22-10-12-23(13-11-22)35(4,32)33)24-16-21(9-14-26(24)29(17)18(2)30)19-5-7-20(8-6-19)27(31)34-3/h5-14,16-17,25,28H,15H2,1-4H3/t17-,25+/m0/s1.
What are the key properties of methyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylsulfonylanilino)-3,4-dihydro-2H-quinolin-6-yl]benzoate?
methyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylsulfonylanilino)-3,4-dihydro-2H-quinolin-6-yl]benzoate has a molecular weight of 492.60 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylsulfonylanilino)-3,4-dihydro-2H-quinolin-6-yl]benzoate is sourced from PubChem (CID 118719866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).