3-(4-chlorophenyl)-2-[(2R)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C20H21ClN2O6S — CID 70850081

IUPAC3-(4-chlorophenyl)-2-[(2R)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCS(=O)(=O)NC[C@H](CO)N1C(=O)c2ccccc2C(C(=O)O)C1c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O6S/c1-30(28,29)22-10-14(11-24)23-18(12-6-8-13(21)9-7-12)17(20(26)27)15-4-2-3-5-16(15)19(23)25/h2-9,14,17-18,22,24H,10-11H2,1H3,(H,26,27)/t14-,17?,18?/m1/s1
InChIKeyAALIXMCHPPVIBJ-RWBZWWBESA-N
MW452.92 g/mol
LogP1.62
Rot. Bonds7

About 3-(4-chlorophenyl)-2-[(2R)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

3-(4-chlorophenyl)-2-[(2R)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 70850081) has the molecular formula C20H21ClN2O6S and a molecular weight of 452.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[(2R)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[(2R)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID70850081
Molecular FormulaC20H21ClN2O6S
Molecular Weight452.92 g/mol
Exact Mass452.08
IUPAC Name3-(4-chlorophenyl)-2-[(2R)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCS(=O)(=O)NC[C@H](CO)N1C(=O)c2ccccc2C(C(=O)O)C1c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O6S/c1-30(28,29)22-10-14(11-24)23-18(12-6-8-13(21)9-7-12)17(20(26)27)15-4-2-3-5-16(15)19(23)25/h2-9,14,17-18,22,24H,10-11H2,1H3,(H,26,27)/t14-,17?,18?/m1/s1
InChIKeyAALIXMCHPPVIBJ-RWBZWWBESA-N
XLogP1.62
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478986
3-(3-chlorocyclopenta-2,4-dien-1-yl)-2-[(2S)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
CID 130193199
(3R,4S)-2-[(2R)-butan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 98189841
(3S,4R)-3-(4-chlorophenyl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94071387
(3R,4S)-3-(4-chlorophenyl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94071384
3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 59478460
(3R,4R)-3-(4-chlorophenyl)-N-[(4-chlorophenyl)methoxy]-2-[(2S,3S)-1,3-dihydroxybutan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 89029979
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S)-2-hydroxy-1-phenylethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 59478801
(3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 7062120
2-butan-2-yl-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 53214393
3-(2-chlorophenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 71683578
3-(4-chlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 70849985

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[(2R)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-[(2R)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 70850081) is 3-(4-chlorophenyl)-2-[(2R)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[(2R)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-[(2R)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is CS(=O)(=O)NC[C@H](CO)N1C(=O)c2ccccc2C(C(=O)O)C1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-[(2R)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is AALIXMCHPPVIBJ-RWBZWWBESA-N. The full InChI is InChI=1S/C20H21ClN2O6S/c1-30(28,29)22-10-14(11-24)23-18(12-6-8-13(21)9-7-12)17(20(26)27)15-4-2-3-5-16(15)19(23)25/h2-9,14,17-18,22,24H,10-11H2,1H3,(H,26,27)/t14-,17?,18?/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-2-[(2R)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
3-(4-chlorophenyl)-2-[(2R)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 452.92 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[(2R)-1-hydroxy-3-(methanesulfonamido)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 70850081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).