2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethanesulfonic acid

C22H25NO6S — CID 141471892

IUPAC2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethanesulfonic acid
SMILESCc1c(CNCCS(=O)(=O)O)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIInChI=1S/C22H25NO6S/c1-12-16(11-23-9-10-30(26,27)28)29-21-14-6-7-15-13(5-4-8-22(15,2)3)18(14)20(25)19(24)17(12)21/h6-7,23H,4-5,8-11H2,1-3H3,(H,26,27,28)
InChIKeyGPOBFTAFKFTSQF-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.23
Rot. Bonds5

About 2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethanesulfonic acid

2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethanesulfonic acid (PubChem CID 141471892) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is 2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethanesulfonic acid
PubChem CID141471892
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Name2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethanesulfonic acid
SMILESCc1c(CNCCS(=O)(=O)O)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIInChI=1S/C22H25NO6S/c1-12-16(11-23-9-10-30(26,27)28)29-21-14-6-7-15-13(5-4-8-22(15,2)3)18(14)20(25)19(24)17(12)21/h6-7,23H,4-5,8-11H2,1-3H3,(H,26,27,28)
InChIKeyGPOBFTAFKFTSQF-UHFFFAOYSA-N
XLogP3.23
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethyl dihydrogen phosphate
CID 141471507
methyl 2-[carbamimidoyl-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methyl]amino]acetate
CID 141381059
1-cyclohexyl-3-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)sulfonyl]thiourea
CID 141381053
4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione
CID 626354
(2S)-N-methyl-1-phenylpropan-2-amine;1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 91824805
1-amino-2-[(2R)-1-hydroxypropan-2-yl]-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione
CID 71481601
sodium 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-olate
CID 44624136
(6R)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 11056055
6-(methoxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 121263954
2-(hydroxymethyl)-1,6,6-trimethyl-7,8,9,11a-tetrahydro-3aH-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 71481762
(6S)-7-hydroxy-6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 101493014
9-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 5318349

Frequently Asked Questions

What is the IUPAC name of 2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethanesulfonic acid?
The IUPAC name of 2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethanesulfonic acid (CID 141471892) is 2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethanesulfonic acid?
The canonical SMILES for 2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethanesulfonic acid is Cc1c(CNCCS(=O)(=O)O)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C.
What is the InChIKey of 2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethanesulfonic acid?
The InChIKey is GPOBFTAFKFTSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-12-16(11-23-9-10-30(26,27)28)29-21-14-6-7-15-13(5-4-8-22(15,2)3)18(14)20(25)19(24)17(12)21/h6-7,23H,4-5,8-11H2,1-3H3,(H,26,27,28).
What are the key properties of 2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethanesulfonic acid?
2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethanesulfonic acid has a molecular weight of 431.51 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethanesulfonic acid is sourced from PubChem (CID 141471892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).