6,7,8,9-tetrahydrodibenzofuran-2-yl 5-carbamoyl-1-methylpyrrole-3-sulfonate

C18H18N2O5S — CID 55565521

IUPAC6,7,8,9-tetrahydrodibenzofuran-2-yl 5-carbamoyl-1-methylpyrrole-3-sulfonate
SMILESCn1cc(S(=O)(=O)Oc2ccc3oc4c(c3c2)CCCC4)cc1C(N)=O
InChIInChI=1S/C18H18N2O5S/c1-20-10-12(9-15(20)18(19)21)26(22,23)25-11-6-7-17-14(8-11)13-4-2-3-5-16(13)24-17/h6-10H,2-5H2,1H3,(H2,19,21)
InChIKeyTUEYPBHNTUFLKQ-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.52
Rot. Bonds4

About 6,7,8,9-tetrahydrodibenzofuran-2-yl 5-carbamoyl-1-methylpyrrole-3-sulfonate

6,7,8,9-tetrahydrodibenzofuran-2-yl 5-carbamoyl-1-methylpyrrole-3-sulfonate (PubChem CID 55565521) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is 6,7,8,9-tetrahydrodibenzofuran-2-yl 5-carbamoyl-1-methylpyrrole-3-sulfonate.

Molecular Properties

Compound Name6,7,8,9-tetrahydrodibenzofuran-2-yl 5-carbamoyl-1-methylpyrrole-3-sulfonate
PubChem CID55565521
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name6,7,8,9-tetrahydrodibenzofuran-2-yl 5-carbamoyl-1-methylpyrrole-3-sulfonate
SMILESCn1cc(S(=O)(=O)Oc2ccc3oc4c(c3c2)CCCC4)cc1C(N)=O
InChIInChI=1S/C18H18N2O5S/c1-20-10-12(9-15(20)18(19)21)26(22,23)25-11-6-7-17-14(8-11)13-4-2-3-5-16(13)24-17/h6-10H,2-5H2,1H3,(H2,19,21)
InChIKeyTUEYPBHNTUFLKQ-UHFFFAOYSA-N
XLogP2.52
TPSA104.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

6,7,8,9-tetrahydrodibenzofuran-2-yl 3,5-dimethyl-1,2-oxazole-4-sulfonate
CID 26943220
(4-pyridin-2-yloxyphenyl) 5-carbamoyl-1-methylpyrrole-3-sulfonate
CID 55565435
6,7,8,9-tetrahydrodibenzofuran-2-yl 2-methyl-3-methylsulfonylpropanoate
CID 154749681
N,N-dimethyl-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
CID 46652492
N-(4-methylsulfonylphenyl)-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
CID 8840330
1-methyl-4-[[4-(trifluoromethoxy)phenyl]sulfamoyl]pyrrole-2-carboxamide
CID 35507297
N-ethoxy-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
CID 46536426
6,7,8,9-tetrahydrodibenzofuran-2-yl 3-(2-amino-2-oxoethoxy)benzoate
CID 35738639
N-(3-methylsulfonylphenyl)-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
CID 26722849
1-[4-(2-methoxyethyl)piperazin-1-yl]-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)ethanone
CID 86913342
[4-(2-methoxyethyl)phenyl] 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate
CID 8867276
4-[[4-(methanesulfonamido)phenyl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 55573254

Frequently Asked Questions

What is the IUPAC name of 6,7,8,9-tetrahydrodibenzofuran-2-yl 5-carbamoyl-1-methylpyrrole-3-sulfonate?
The IUPAC name of 6,7,8,9-tetrahydrodibenzofuran-2-yl 5-carbamoyl-1-methylpyrrole-3-sulfonate (CID 55565521) is 6,7,8,9-tetrahydrodibenzofuran-2-yl 5-carbamoyl-1-methylpyrrole-3-sulfonate.
What is the SMILES notation for 6,7,8,9-tetrahydrodibenzofuran-2-yl 5-carbamoyl-1-methylpyrrole-3-sulfonate?
The canonical SMILES for 6,7,8,9-tetrahydrodibenzofuran-2-yl 5-carbamoyl-1-methylpyrrole-3-sulfonate is Cn1cc(S(=O)(=O)Oc2ccc3oc4c(c3c2)CCCC4)cc1C(N)=O.
What is the InChIKey of 6,7,8,9-tetrahydrodibenzofuran-2-yl 5-carbamoyl-1-methylpyrrole-3-sulfonate?
The InChIKey is TUEYPBHNTUFLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-20-10-12(9-15(20)18(19)21)26(22,23)25-11-6-7-17-14(8-11)13-4-2-3-5-16(13)24-17/h6-10H,2-5H2,1H3,(H2,19,21).
What are the key properties of 6,7,8,9-tetrahydrodibenzofuran-2-yl 5-carbamoyl-1-methylpyrrole-3-sulfonate?
6,7,8,9-tetrahydrodibenzofuran-2-yl 5-carbamoyl-1-methylpyrrole-3-sulfonate has a molecular weight of 374.42 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,9-tetrahydrodibenzofuran-2-yl 5-carbamoyl-1-methylpyrrole-3-sulfonate is sourced from PubChem (CID 55565521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).