(2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-prop-2-enoxypropanamide

C15H19NO6S — CID 95270031

IUPAC(2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-prop-2-enoxypropanamide
SMILESC=CCO[C@@H](C)C(=O)NS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H19NO6S/c1-3-7-20-11(2)15(17)16-23(18,19)12-5-6-13-14(10-12)22-9-4-8-21-13/h3,5-6,10-11H,1,4,7-9H2,2H3,(H,16,17)/t11-/m0/s1
InChIKeyBIZFMRFMCAGOLC-NSHDSACASA-N
MW341.39 g/mol
LogP1.24
Rot. Bonds6

About (2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-prop-2-enoxypropanamide

(2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-prop-2-enoxypropanamide (PubChem CID 95270031) has the molecular formula C15H19NO6S and a molecular weight of 341.39 g/mol. Its IUPAC name is (2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-prop-2-enoxypropanamide.

Molecular Properties

Compound Name(2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-prop-2-enoxypropanamide
PubChem CID95270031
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Name(2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-prop-2-enoxypropanamide
SMILESC=CCO[C@@H](C)C(=O)NS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H19NO6S/c1-3-7-20-11(2)15(17)16-23(18,19)12-5-6-13-14(10-12)22-9-4-8-21-13/h3,5-6,10-11H,1,4,7-9H2,2H3,(H,16,17)/t11-/m0/s1
InChIKeyBIZFMRFMCAGOLC-NSHDSACASA-N
XLogP1.24
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-prop-2-enoxypropanamide?
The IUPAC name of (2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-prop-2-enoxypropanamide (CID 95270031) is (2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-prop-2-enoxypropanamide.
What is the SMILES notation for (2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-prop-2-enoxypropanamide?
The canonical SMILES for (2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-prop-2-enoxypropanamide is C=CCO[C@@H](C)C(=O)NS(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-prop-2-enoxypropanamide?
The InChIKey is BIZFMRFMCAGOLC-NSHDSACASA-N. The full InChI is InChI=1S/C15H19NO6S/c1-3-7-20-11(2)15(17)16-23(18,19)12-5-6-13-14(10-12)22-9-4-8-21-13/h3,5-6,10-11H,1,4,7-9H2,2H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-prop-2-enoxypropanamide?
(2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-prop-2-enoxypropanamide has a molecular weight of 341.39 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-prop-2-enoxypropanamide is sourced from PubChem (CID 95270031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).