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

C20H23NO5S — CID 11784077

IUPAC(3R)-2-(4-butoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCCCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C20H23NO5S/c1-2-3-12-26-17-8-10-18(11-9-17)27(24,25)21-14-16-7-5-4-6-15(16)13-19(21)20(22)23/h4-11,19H,2-3,12-14H2,1H3,(H,22,23)/t19-/m1/s1
InChIKeyWSLKWKCTILPEGB-LJQANCHMSA-N
MW389.47 g/mol
LogP3.07
Rot. Bonds7

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

(3R)-2-(4-butoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 11784077) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is (3R)-2-(4-butoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-(4-butoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID11784077
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name(3R)-2-(4-butoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCCCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C20H23NO5S/c1-2-3-12-26-17-8-10-18(11-9-17)27(24,25)21-14-16-7-5-4-6-15(16)13-19(21)20(22)23/h4-11,19H,2-3,12-14H2,1H3,(H,22,23)/t19-/m1/s1
InChIKeyWSLKWKCTILPEGB-LJQANCHMSA-N
XLogP3.07
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 1179734
(3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2356856
(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-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 1086687
3,4-dihydro-2H-quinolin-1-yl-[(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 2348496
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)-2-(4-methylphenyl)sulfonyl-N-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2320240
N-[(4-ethoxyphenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 50804380
(3R)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-benzo[h]isoquinoline-3-carboxylic acid
CID 67570196
N-methyl-2-(4-propylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17486821

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(4-butoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-(4-butoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 11784077) is (3R)-2-(4-butoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-(4-butoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-(4-butoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCCCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)cc1.
What is the InChIKey of (3R)-2-(4-butoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is WSLKWKCTILPEGB-LJQANCHMSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-2-3-12-26-17-8-10-18(11-9-17)27(24,25)21-14-16-7-5-4-6-15(16)13-19(21)20(22)23/h4-11,19H,2-3,12-14H2,1H3,(H,22,23)/t19-/m1/s1.
What are the key properties of (3R)-2-(4-butoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-(4-butoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 389.47 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(4-butoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 11784077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).