ethyl 4-[4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazin-1-yl]sulfonylbenzoate

C23H24N2O7S — CID 30847737

IUPACethyl 4-[4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3Cc4ccccc4C(=O)O3)CC2)cc1
InChIInChI=1S/C23H24N2O7S/c1-2-31-22(27)16-7-9-18(10-8-16)33(29,30)25-13-11-24(12-14-25)21(26)20-15-17-5-3-4-6-19(17)23(28)32-20/h3-10,20H,2,11-15H2,1H3/t20-/m0/s1
InChIKeyYVYKCAAHTDAWDV-FQEVSTJZSA-N
MW472.52 g/mol
LogP1.48
Rot. Bonds5

About ethyl 4-[4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazin-1-yl]sulfonylbenzoate

ethyl 4-[4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazin-1-yl]sulfonylbenzoate (PubChem CID 30847737) has the molecular formula C23H24N2O7S and a molecular weight of 472.52 g/mol. Its IUPAC name is ethyl 4-[4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazin-1-yl]sulfonylbenzoate
PubChem CID30847737
Molecular FormulaC23H24N2O7S
Molecular Weight472.52 g/mol
Exact Mass472.13
IUPAC Nameethyl 4-[4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3Cc4ccccc4C(=O)O3)CC2)cc1
InChIInChI=1S/C23H24N2O7S/c1-2-31-22(27)16-7-9-18(10-8-16)33(29,30)25-13-11-24(12-14-25)21(26)20-15-17-5-3-4-6-19(17)23(28)32-20/h3-10,20H,2,11-15H2,1H3/t20-/m0/s1
InChIKeyYVYKCAAHTDAWDV-FQEVSTJZSA-N
XLogP1.48
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazin-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 43027644
3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 43019866
(3S)-3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 8570486
(3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 26539460
[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9087018
ethyl 4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoate
CID 753360
[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 9087045
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
ethyl 4-[4-(propylcarbamoyl)piperazin-1-yl]sulfonylbenzoate
CID 4799114
ethyl 4-[4-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-1-yl]sulfonylbenzoate
CID 32686844
ethyl 4-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]sulfonylbenzoate
CID 8749511
ethyl 4-[4-[(2-oxo-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 2077959

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazin-1-yl]sulfonylbenzoate (CID 30847737) is ethyl 4-[4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3Cc4ccccc4C(=O)O3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazin-1-yl]sulfonylbenzoate?
The InChIKey is YVYKCAAHTDAWDV-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24N2O7S/c1-2-31-22(27)16-7-9-18(10-8-16)33(29,30)25-13-11-24(12-14-25)21(26)20-15-17-5-3-4-6-19(17)23(28)32-20/h3-10,20H,2,11-15H2,1H3/t20-/m0/s1.
What are the key properties of ethyl 4-[4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazin-1-yl]sulfonylbenzoate?
ethyl 4-[4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazin-1-yl]sulfonylbenzoate has a molecular weight of 472.52 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 30847737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).