7-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;7-sulfanyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

C26H32N2O9S2 — CID 161320404

IUPAC7-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;7-sulfanyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESCCS(=O)(=O)c1cc2c(c(C(=O)NCC3CCCN3C)c1)OCCO2.O=C(O)c1cc(S)cc2c1OCCO2
InChIInChI=1S/C17H24N2O5S.C9H8O4S/c1-3-25(21,22)13-9-14(16-15(10-13)23-7-8-24-16)17(20)18-11-12-5-4-6-19(12)2;10-9(11)6-3-5(14)4-7-8(6)13-2-1-12-7/h9-10,12H,3-8,11H2,1-2H3,(H,18,20);3-4,14H,1-2H2,(H,10,11)
InChIKeyVKBJLTSJJWJIAX-UHFFFAOYSA-N
MW580.68 g/mol
LogP2.52
Rot. Bonds6

About 7-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;7-sulfanyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

7-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;7-sulfanyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (PubChem CID 161320404) has the molecular formula C26H32N2O9S2 and a molecular weight of 580.68 g/mol. Its IUPAC name is 7-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;7-sulfanyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.

Molecular Properties

Compound Name7-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;7-sulfanyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
PubChem CID161320404
Molecular FormulaC26H32N2O9S2
Molecular Weight580.68 g/mol
Exact Mass580.15
IUPAC Name7-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;7-sulfanyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESCCS(=O)(=O)c1cc2c(c(C(=O)NCC3CCCN3C)c1)OCCO2.O=C(O)c1cc(S)cc2c1OCCO2
InChIInChI=1S/C17H24N2O5S.C9H8O4S/c1-3-25(21,22)13-9-14(16-15(10-13)23-7-8-24-16)17(20)18-11-12-5-4-6-19(12)2;10-9(11)6-3-5(14)4-7-8(6)13-2-1-12-7/h9-10,12H,3-8,11H2,1-2H3,(H,18,20);3-4,14H,1-2H2,(H,10,11)
InChIKeyVKBJLTSJJWJIAX-UHFFFAOYSA-N
XLogP2.52
TPSA140.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.68
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;7-sulfanyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The IUPAC name of 7-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;7-sulfanyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (CID 161320404) is 7-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;7-sulfanyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.
What is the SMILES notation for 7-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;7-sulfanyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The canonical SMILES for 7-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;7-sulfanyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is CCS(=O)(=O)c1cc2c(c(C(=O)NCC3CCCN3C)c1)OCCO2.O=C(O)c1cc(S)cc2c1OCCO2.
What is the InChIKey of 7-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;7-sulfanyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The InChIKey is VKBJLTSJJWJIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S.C9H8O4S/c1-3-25(21,22)13-9-14(16-15(10-13)23-7-8-24-16)17(20)18-11-12-5-4-6-19(12)2;10-9(11)6-3-5(14)4-7-8(6)13-2-1-12-7/h9-10,12H,3-8,11H2,1-2H3,(H,18,20);3-4,14H,1-2H2,(H,10,11).
What are the key properties of 7-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;7-sulfanyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
7-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;7-sulfanyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid has a molecular weight of 580.68 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;7-sulfanyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is sourced from PubChem (CID 161320404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).