methyl 5-[(6-cyclopropyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate

C21H23NO5S — CID 138518124

IUPACmethyl 5-[(6-cyclopropyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N2c3ccc(C4CC4)cc3CCC2C)ccc1O
InChIInChI=1S/C21H23NO5S/c1-13-3-4-16-11-15(14-5-6-14)7-9-19(16)22(13)28(25,26)17-8-10-20(23)18(12-17)21(24)27-2/h7-14,23H,3-6H2,1-2H3
InChIKeyNCEQKJBCKUBJOE-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.59
Rot. Bonds4

About methyl 5-[(6-cyclopropyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate

methyl 5-[(6-cyclopropyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate (PubChem CID 138518124) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is methyl 5-[(6-cyclopropyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-[(6-cyclopropyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate
PubChem CID138518124
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Namemethyl 5-[(6-cyclopropyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N2c3ccc(C4CC4)cc3CCC2C)ccc1O
InChIInChI=1S/C21H23NO5S/c1-13-3-4-16-11-15(14-5-6-14)7-9-19(16)22(13)28(25,26)17-8-10-20(23)18(12-17)21(24)27-2/h7-14,23H,3-6H2,1-2H3
InChIKeyNCEQKJBCKUBJOE-UHFFFAOYSA-N
XLogP3.59
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[(6-cyclopropyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate with MolForge

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Related Compounds

methyl 5-[(6-tert-butyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate
CID 155021889
methyl 5-[(6-cyclobutyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 155021958
methyl 5-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 138518307
methyl 5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 142549241
methyl N-[4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]carbamate
CID 2998844
methyl 5-[(6-fluoro-2,3-dihydroindol-1-yl)sulfonyl]-2-hydroxybenzoate
CID 71882388
(4S)-4-[4-[[(2S)-6-methoxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]pyrrolidin-2-one
CID 7126501
4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenol
CID 43135503
methyl 2-hydroxy-5-methoxysulfonylbenzoate
CID 131860467
1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(4-methoxyphenyl)thiourea
CID 17262758
methyl 5-bromo-2-[(2-methyl-5-sulfamoyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 24563307
(2R)-6-fluoro-2-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 903484

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(6-cyclopropyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate?
The IUPAC name of methyl 5-[(6-cyclopropyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate (CID 138518124) is methyl 5-[(6-cyclopropyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-[(6-cyclopropyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate?
The canonical SMILES for methyl 5-[(6-cyclopropyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate is COC(=O)c1cc(S(=O)(=O)N2c3ccc(C4CC4)cc3CCC2C)ccc1O.
What is the InChIKey of methyl 5-[(6-cyclopropyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate?
The InChIKey is NCEQKJBCKUBJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-13-3-4-16-11-15(14-5-6-14)7-9-19(16)22(13)28(25,26)17-8-10-20(23)18(12-17)21(24)27-2/h7-14,23H,3-6H2,1-2H3.
What are the key properties of methyl 5-[(6-cyclopropyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate?
methyl 5-[(6-cyclopropyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate has a molecular weight of 401.48 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(6-cyclopropyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate is sourced from PubChem (CID 138518124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).