2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl N-(benzenesulfonyl)sulfamate

C13H15N3O8S2 — CID 70686348

IUPAC2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl N-(benzenesulfonyl)sulfamate
SMILESO=c1ccn(COCCOS(=O)(=O)NS(=O)(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C13H15N3O8S2/c17-12-6-7-16(13(18)14-12)10-23-8-9-24-26(21,22)15-25(19,20)11-4-2-1-3-5-11/h1-7,15H,8-10H2,(H,14,17,18)
InChIKeyAXSNHVFPEWPAHC-UHFFFAOYSA-N
MW405.41 g/mol
LogP-1.25
Rot. Bonds9

About 2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl N-(benzenesulfonyl)sulfamate

2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl N-(benzenesulfonyl)sulfamate (PubChem CID 70686348) has the molecular formula C13H15N3O8S2 and a molecular weight of 405.41 g/mol. Its IUPAC name is 2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl N-(benzenesulfonyl)sulfamate.

Molecular Properties

Compound Name2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl N-(benzenesulfonyl)sulfamate
PubChem CID70686348
Molecular FormulaC13H15N3O8S2
Molecular Weight405.41 g/mol
Exact Mass405.03
IUPAC Name2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl N-(benzenesulfonyl)sulfamate
SMILESO=c1ccn(COCCOS(=O)(=O)NS(=O)(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C13H15N3O8S2/c17-12-6-7-16(13(18)14-12)10-23-8-9-24-26(21,22)15-25(19,20)11-4-2-1-3-5-11/h1-7,15H,8-10H2,(H,14,17,18)
InChIKeyAXSNHVFPEWPAHC-UHFFFAOYSA-N
XLogP-1.25
TPSA153.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl N-(benzenesulfonyl)sulfamate?
The IUPAC name of 2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl N-(benzenesulfonyl)sulfamate (CID 70686348) is 2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl N-(benzenesulfonyl)sulfamate.
What is the SMILES notation for 2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl N-(benzenesulfonyl)sulfamate?
The canonical SMILES for 2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl N-(benzenesulfonyl)sulfamate is O=c1ccn(COCCOS(=O)(=O)NS(=O)(=O)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl N-(benzenesulfonyl)sulfamate?
The InChIKey is AXSNHVFPEWPAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O8S2/c17-12-6-7-16(13(18)14-12)10-23-8-9-24-26(21,22)15-25(19,20)11-4-2-1-3-5-11/h1-7,15H,8-10H2,(H,14,17,18).
What are the key properties of 2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl N-(benzenesulfonyl)sulfamate?
2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl N-(benzenesulfonyl)sulfamate has a molecular weight of 405.41 g/mol, XLogP of -1.25, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dioxopyrimidin-1-yl)methoxy]ethyl N-(benzenesulfonyl)sulfamate is sourced from PubChem (CID 70686348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).