formic acid;N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-5-sulfonamide

C17H25N3O7S — CID 154915220

IUPACformic acid;N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
SMILESCOCCN1CCC(CN(C)S(=O)(=O)c2ccc3oc(=O)[nH]c3c2)C1.O=CO
InChIInChI=1S/C16H23N3O5S.CH2O2/c1-18(10-12-5-6-19(11-12)7-8-23-2)25(21,22)13-3-4-15-14(9-13)17-16(20)24-15;2-1-3/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,17,20);1H,(H,2,3)
InChIKeyPQXKWYUYTQPEDE-UHFFFAOYSA-N
MW415.47 g/mol
LogP0.41
Rot. Bonds7

About formic acid;N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-5-sulfonamide

formic acid;N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-5-sulfonamide (PubChem CID 154915220) has the molecular formula C17H25N3O7S and a molecular weight of 415.47 g/mol. Its IUPAC name is formic acid;N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Nameformic acid;N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
PubChem CID154915220
Molecular FormulaC17H25N3O7S
Molecular Weight415.47 g/mol
Exact Mass415.14
IUPAC Nameformic acid;N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
SMILESCOCCN1CCC(CN(C)S(=O)(=O)c2ccc3oc(=O)[nH]c3c2)C1.O=CO
InChIInChI=1S/C16H23N3O5S.CH2O2/c1-18(10-12-5-6-19(11-12)7-8-23-2)25(21,22)13-3-4-15-14(9-13)17-16(20)24-15;2-1-3/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,17,20);1H,(H,2,3)
InChIKeyPQXKWYUYTQPEDE-UHFFFAOYSA-N
XLogP0.41
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of formic acid;N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-5-sulfonamide (CID 154915220) is formic acid;N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for formic acid;N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for formic acid;N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-5-sulfonamide is COCCN1CCC(CN(C)S(=O)(=O)c2ccc3oc(=O)[nH]c3c2)C1.O=CO.
What is the InChIKey of formic acid;N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
The InChIKey is PQXKWYUYTQPEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5S.CH2O2/c1-18(10-12-5-6-19(11-12)7-8-23-2)25(21,22)13-3-4-15-14(9-13)17-16(20)24-15;2-1-3/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,17,20);1H,(H,2,3).
What are the key properties of formic acid;N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
formic acid;N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-5-sulfonamide has a molecular weight of 415.47 g/mol, XLogP of 0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 154915220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).