[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C21H25N3O7S2 — CID 4830325

IUPAC[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCS(=O)(=O)N1Cc2ccccc2CC1C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H25N3O7S2/c1-32(27,28)24-13-17-5-3-2-4-16(17)12-19(24)21(26)31-14-20(25)23-11-10-15-6-8-18(9-7-15)33(22,29)30/h2-9,19H,10-14H2,1H3,(H,23,25)(H2,22,29,30)
InChIKeyBVYRRXVRLVSCOM-UHFFFAOYSA-N
MW495.58 g/mol
LogP-0.08
Rot. Bonds8

About [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 4830325) has the molecular formula C21H25N3O7S2 and a molecular weight of 495.58 g/mol. Its IUPAC name is [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID4830325
Molecular FormulaC21H25N3O7S2
Molecular Weight495.58 g/mol
Exact Mass495.11
IUPAC Name[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCS(=O)(=O)N1Cc2ccccc2CC1C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H25N3O7S2/c1-32(27,28)24-13-17-5-3-2-4-16(17)12-19(24)21(26)31-14-20(25)23-11-10-15-6-8-18(9-7-15)33(22,29)30/h2-9,19H,10-14H2,1H3,(H,23,25)(H2,22,29,30)
InChIKeyBVYRRXVRLVSCOM-UHFFFAOYSA-N
XLogP-0.08
TPSA152.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

trans-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8019903
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 55601871
[2-(2-fluorophenyl)-2-oxoethyl] (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2561732
1-acetyl-N-[2-(4-sulfamoylphenyl)ethyl]-2,3-dihydroindole-2-carboxamide
CID 20954374
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55368665
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2120588
[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 41135002
(3R)-N-[2-(4-fluorophenyl)ethyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2222183
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 4851119
N-benzyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4082054
(3S)-N-[(4-methoxyphenyl)methyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 7399275
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8558717

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 4830325) is [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is CS(=O)(=O)N1Cc2ccccc2CC1C(=O)OCC(=O)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is BVYRRXVRLVSCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O7S2/c1-32(27,28)24-13-17-5-3-2-4-16(17)12-19(24)21(26)31-14-20(25)23-11-10-15-6-8-18(9-7-15)33(22,29)30/h2-9,19H,10-14H2,1H3,(H,23,25)(H2,22,29,30).
What are the key properties of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 495.58 g/mol, XLogP of -0.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 4830325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).