(3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C16H14ClNO4S — CID 2356856

IUPAC(3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO4S/c17-13-5-7-14(8-6-13)23(21,22)18-10-12-4-2-1-3-11(12)9-15(18)16(19)20/h1-8,15H,9-10H2,(H,19,20)/t15-/m1/s1
InChIKeyMWFNHAUXOMDUFH-OAHLLOKOSA-N
MW351.81 g/mol
LogP2.54
Rot. Bonds3

About (3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 2356856) has the molecular formula C16H14ClNO4S and a molecular weight of 351.81 g/mol. Its IUPAC name is (3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID2356856
Molecular FormulaC16H14ClNO4S
Molecular Weight351.81 g/mol
Exact Mass351.03
IUPAC Name(3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO4S/c17-13-5-7-14(8-6-13)23(21,22)18-10-12-4-2-1-3-11(12)9-15(18)16(19)20/h1-8,15H,9-10H2,(H,19,20)/t15-/m1/s1
InChIKeyMWFNHAUXOMDUFH-OAHLLOKOSA-N
XLogP2.54
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)sulfonyl-N-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3938805
(3R)-2-[4-[(E)-2-phenylethenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10526110
(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2434906
(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 1179734
(3R)-2-(2-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2384523
(3R)-2-(4-butoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 11784077
(3R)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 1086687
2-[4-(4-chlorophenyl)phenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 23523883
(3S)-2-cyclopropylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895549
2-(benzenesulfonyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 23523894
(3R)-2-(4-chlorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075326
(3R)-2-(4-chlorophenyl)sulfonyl-N-(3-fluorophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075331

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 2356856) is (3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is MWFNHAUXOMDUFH-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H14ClNO4S/c17-13-5-7-14(8-6-13)23(21,22)18-10-12-4-2-1-3-11(12)9-15(18)16(19)20/h1-8,15H,9-10H2,(H,19,20)/t15-/m1/s1.
What are the key properties of (3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 351.81 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 2356856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).