(3R)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-benzo[h]isoquinoline-3-carboxylic acid

C21H19NO5S — CID 67570196

IUPAC(3R)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-benzo[h]isoquinoline-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2Cc3c(ccc4ccccc34)C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C21H19NO5S/c1-27-16-8-10-17(11-9-16)28(25,26)22-13-19-15(12-20(22)21(23)24)7-6-14-4-2-3-5-18(14)19/h2-11,20H,12-13H2,1H3,(H,23,24)/t20-/m1/s1
InChIKeyDGOOSMOVAVIKFE-HXUWFJFHSA-N
MW397.45 g/mol
LogP3.05
Rot. Bonds4

About (3R)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-benzo[h]isoquinoline-3-carboxylic acid

(3R)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-benzo[h]isoquinoline-3-carboxylic acid (PubChem CID 67570196) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is (3R)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-benzo[h]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-benzo[h]isoquinoline-3-carboxylic acid
PubChem CID67570196
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name(3R)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-benzo[h]isoquinoline-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2Cc3c(ccc4ccccc34)C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C21H19NO5S/c1-27-16-8-10-17(11-9-16)28(25,26)22-13-19-15(12-20(22)21(23)24)7-6-14-4-2-3-5-18(14)19/h2-11,20H,12-13H2,1H3,(H,23,24)/t20-/m1/s1
InChIKeyDGOOSMOVAVIKFE-HXUWFJFHSA-N
XLogP3.05
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-2-(4-methoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 20640753
(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 1179734
(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2434906
(3R)-2-(4-butoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 11784077
N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4229
(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10761128
(3R)-7-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 11762947
1-benzyl-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612773
(3R)-2-(4-methoxyphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 11826687
1-(2-methoxyacetyl)-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 15462790
(3R)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 1086687
4-(4-methoxyphenyl)sulfonyl-1-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612924

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-benzo[h]isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-benzo[h]isoquinoline-3-carboxylic acid (CID 67570196) is (3R)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-benzo[h]isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-benzo[h]isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-benzo[h]isoquinoline-3-carboxylic acid is COc1ccc(S(=O)(=O)N2Cc3c(ccc4ccccc34)C[C@@H]2C(=O)O)cc1.
What is the InChIKey of (3R)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-benzo[h]isoquinoline-3-carboxylic acid?
The InChIKey is DGOOSMOVAVIKFE-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-27-16-8-10-17(11-9-16)28(25,26)22-13-19-15(12-20(22)21(23)24)7-6-14-4-2-3-5-18(14)19/h2-11,20H,12-13H2,1H3,(H,23,24)/t20-/m1/s1.
What are the key properties of (3R)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-benzo[h]isoquinoline-3-carboxylic acid?
(3R)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-benzo[h]isoquinoline-3-carboxylic acid has a molecular weight of 397.45 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-benzo[h]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 67570196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).