2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid

C23H26N2O5S — CID 70850032

IUPAC2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCS(=O)(=O)NC1CCCCC1N1C(=O)c2ccccc2C(C(=O)O)C1c1ccccc1
InChIInChI=1S/C23H26N2O5S/c1-31(29,30)24-18-13-7-8-14-19(18)25-21(15-9-3-2-4-10-15)20(23(27)28)16-11-5-6-12-17(16)22(25)26/h2-6,9-12,18-21,24H,7-8,13-14H2,1H3,(H,27,28)
InChIKeyFQECEVALEFUZIE-UHFFFAOYSA-N
MW442.54 g/mol
LogP2.91
Rot. Bonds5

About 2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid

2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 70850032) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID70850032
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCS(=O)(=O)NC1CCCCC1N1C(=O)c2ccccc2C(C(=O)O)C1c1ccccc1
InChIInChI=1S/C23H26N2O5S/c1-31(29,30)24-18-13-7-8-14-19(18)25-21(15-9-3-2-4-10-15)20(23(27)28)16-11-5-6-12-17(16)22(25)26/h2-6,9-12,18-21,24H,7-8,13-14H2,1H3,(H,27,28)
InChIKeyFQECEVALEFUZIE-UHFFFAOYSA-N
XLogP2.91
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(methanesulfonamido)cyclohexyl]-3-(4-methyl-3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 59478842
(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyrimidin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 70850013
(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-5-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 70849871
(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 70850087
5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-2-fluorobenzoic acid
CID 130193276
(3R,4R)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-3-(4-methylphenyl)-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 89030130
(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 89030016
2-[5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]thiophen-2-yl]acetic acid
CID 89030103
3-(4-chlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 70849985
methyl 4-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoate
CID 89030150
(3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyrazin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 89030183
(3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 70849961

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid (CID 70850032) is 2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid is CS(=O)(=O)NC1CCCCC1N1C(=O)c2ccccc2C(C(=O)O)C1c1ccccc1.
What is the InChIKey of 2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is FQECEVALEFUZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-31(29,30)24-18-13-7-8-14-19(18)25-21(15-9-3-2-4-10-15)20(23(27)28)16-11-5-6-12-17(16)22(25)26/h2-6,9-12,18-21,24H,7-8,13-14H2,1H3,(H,27,28).
What are the key properties of 2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 442.54 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 70850032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).