7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C15H17N3O7S — CID 168559496

IUPAC7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCNS(=O)(=O)c1cc2c(cc1NC1=CC(=O)N(CCO)C1=O)OCCO2
InChIInChI=1S/C15H17N3O7S/c1-16-26(22,23)13-8-12-11(24-4-5-25-12)6-9(13)17-10-7-14(20)18(2-3-19)15(10)21/h6-8,16-17,19H,2-5H2,1H3
InChIKeyKQEVVMVSUNAHEI-UHFFFAOYSA-N
MW383.38 g/mol
LogP-0.98
Rot. Bonds6

About 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 168559496) has the molecular formula C15H17N3O7S and a molecular weight of 383.38 g/mol. Its IUPAC name is 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound Name7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID168559496
Molecular FormulaC15H17N3O7S
Molecular Weight383.38 g/mol
Exact Mass383.08
IUPAC Name7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCNS(=O)(=O)c1cc2c(cc1NC1=CC(=O)N(CCO)C1=O)OCCO2
InChIInChI=1S/C15H17N3O7S/c1-16-26(22,23)13-8-12-11(24-4-5-25-12)6-9(13)17-10-7-14(20)18(2-3-19)15(10)21/h6-8,16-17,19H,2-5H2,1H3
InChIKeyKQEVVMVSUNAHEI-UHFFFAOYSA-N
XLogP-0.98
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 168559496) is 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CNS(=O)(=O)c1cc2c(cc1NC1=CC(=O)N(CCO)C1=O)OCCO2.
What is the InChIKey of 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is KQEVVMVSUNAHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O7S/c1-16-26(22,23)13-8-12-11(24-4-5-25-12)6-9(13)17-10-7-14(20)18(2-3-19)15(10)21/h6-8,16-17,19H,2-5H2,1H3.
What are the key properties of 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 383.38 g/mol, XLogP of -0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 168559496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).