methyl (3R)-2-[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C25H23ClN2O5S — CID 40842914

IUPACmethyl (3R)-2-[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1
InChIInChI=1S/C25H23ClN2O5S/c1-27(21-11-6-10-20(26)15-21)34(31,32)22-12-5-9-18(13-22)24(29)28-16-19-8-4-3-7-17(19)14-23(28)25(30)33-2/h3-13,15,23H,14,16H2,1-2H3/t23-/m1/s1
InChIKeyCIDCWNCAMRGERK-HSZRJFAPSA-N
MW498.99 g/mol
LogP3.91
Rot. Bonds5

About methyl (3R)-2-[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (3R)-2-[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 40842914) has the molecular formula C25H23ClN2O5S and a molecular weight of 498.99 g/mol. Its IUPAC name is methyl (3R)-2-[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-2-[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID40842914
Molecular FormulaC25H23ClN2O5S
Molecular Weight498.99 g/mol
Exact Mass498.10
IUPAC Namemethyl (3R)-2-[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1
InChIInChI=1S/C25H23ClN2O5S/c1-27(21-11-6-10-20(26)15-21)34(31,32)22-12-5-9-18(13-22)24(29)28-16-19-8-4-3-7-17(19)14-23(28)25(30)33-2/h3-13,15,23H,14,16H2,1-2H3/t23-/m1/s1
InChIKeyCIDCWNCAMRGERK-HSZRJFAPSA-N
XLogP3.91
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-2-[3-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 67667435
(3S)-2-benzoyl-N-[3-(dimethylsulfamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41093802
(3R)-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 25387287
N-(3-chlorophenyl)-N-methyl-3-(2-thiophen-3-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 55722334
3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 2345454
3-[(3-chlorophenyl)-methylsulfamoyl]-N-(2-methoxyethyl)benzamide
CID 27659280
[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 42977769
methyl 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 75671920
methyl 2-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78824682
methyl 2-[[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]amino]-3-methylbutanoate
CID 55343956
3-[(3-chlorophenyl)-methylsulfamoyl]-N-(2-hydroxyethyl)benzamide
CID 78783671
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3R)-2-[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 40842914) is methyl (3R)-2-[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3R)-2-[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3R)-2-[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1.
What is the InChIKey of methyl (3R)-2-[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is CIDCWNCAMRGERK-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H23ClN2O5S/c1-27(21-11-6-10-20(26)15-21)34(31,32)22-12-5-9-18(13-22)24(29)28-16-19-8-4-3-7-17(19)14-23(28)25(30)33-2/h3-13,15,23H,14,16H2,1-2H3/t23-/m1/s1.
What are the key properties of methyl (3R)-2-[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3R)-2-[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 498.99 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 40842914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).