(2S,4R)-1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide

C21H26N2O5S — CID 51940592

IUPAC(2S,4R)-1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESCOCCOc1ccc(S(=O)(=O)N2c3ccccc3[C@H](C(N)=O)C[C@@H]2C)cc1C
InChIInChI=1S/C21H26N2O5S/c1-14-12-16(8-9-20(14)28-11-10-27-3)29(25,26)23-15(2)13-18(21(22)24)17-6-4-5-7-19(17)23/h4-9,12,15,18H,10-11,13H2,1-3H3,(H2,22,24)/t15-,18+/m0/s1
InChIKeyUOLJEDSCJRIYGM-MAUKXSAKSA-N
MW418.52 g/mol
LogP2.58
Rot. Bonds7

About (2S,4R)-1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide

(2S,4R)-1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide (PubChem CID 51940592) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is (2S,4R)-1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
PubChem CID51940592
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name(2S,4R)-1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESCOCCOc1ccc(S(=O)(=O)N2c3ccccc3[C@H](C(N)=O)C[C@@H]2C)cc1C
InChIInChI=1S/C21H26N2O5S/c1-14-12-16(8-9-20(14)28-11-10-27-3)29(25,26)23-15(2)13-18(21(22)24)17-6-4-5-7-19(17)23/h4-9,12,15,18H,10-11,13H2,1-3H3,(H2,22,24)/t15-,18+/m0/s1
InChIKeyUOLJEDSCJRIYGM-MAUKXSAKSA-N
XLogP2.58
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The IUPAC name of (2S,4R)-1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide (CID 51940592) is (2S,4R)-1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide.
What is the SMILES notation for (2S,4R)-1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The canonical SMILES for (2S,4R)-1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide is COCCOc1ccc(S(=O)(=O)N2c3ccccc3[C@H](C(N)=O)C[C@@H]2C)cc1C.
What is the InChIKey of (2S,4R)-1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The InChIKey is UOLJEDSCJRIYGM-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-14-12-16(8-9-20(14)28-11-10-27-3)29(25,26)23-15(2)13-18(21(22)24)17-6-4-5-7-19(17)23/h4-9,12,15,18H,10-11,13H2,1-3H3,(H2,22,24)/t15-,18+/m0/s1.
What are the key properties of (2S,4R)-1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
(2S,4R)-1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide is sourced from PubChem (CID 51940592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).