(3S)-2-(4-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C18H17NO5S — CID 124546478

IUPAC(3S)-2-(4-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)O)cc1
InChIInChI=1S/C18H17NO5S/c1-25(23,24)15-8-6-12(7-9-15)17(20)19-11-14-5-3-2-4-13(14)10-16(19)18(21)22/h2-9,16H,10-11H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyIOXCXVRWFTUMSY-INIZCTEOSA-N
MW359.40 g/mol
LogP1.74
Rot. Bonds3

About (3S)-2-(4-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-(4-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 124546478) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is (3S)-2-(4-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-(4-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID124546478
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Name(3S)-2-(4-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)O)cc1
InChIInChI=1S/C18H17NO5S/c1-25(23,24)15-8-6-12(7-9-15)17(20)19-11-14-5-3-2-4-13(14)10-16(19)18(21)22/h2-9,16H,10-11H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyIOXCXVRWFTUMSY-INIZCTEOSA-N
XLogP1.74
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-propylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 122146139
(3R)-2-[4-(methylsulfonylmethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125132899
2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16779266
(3R)-2-[4-[methyl(phenyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 25387287
2-(3,4-dimethyl-5-sulfamoylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196126
2-(1-methyl-6-oxopyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195619
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3R)-2-[4-(1H-pyrrole-3-carbonyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124702328
(3R)-2-[(2R)-2-methylsulfonylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124576096
(3R)-2-[3-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 67667435
2-[4-(1,2,4-triazol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196005
(3S)-2-(2-methyl-5-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94868099

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-(4-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 124546478) is (3S)-2-(4-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-(4-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-(4-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CS(=O)(=O)c1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)O)cc1.
What is the InChIKey of (3S)-2-(4-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is IOXCXVRWFTUMSY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-25(23,24)15-8-6-12(7-9-15)17(20)19-11-14-5-3-2-4-13(14)10-16(19)18(21)22/h2-9,16H,10-11H2,1H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (3S)-2-(4-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-(4-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 359.40 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(4-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 124546478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).