3-[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyloxysulfonylpropyl prop-2-enoate

C13H21NO8S2 — CID 88712898

IUPAC3-[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyloxysulfonylpropyl prop-2-enoate
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)OS(=O)(=O)CCCOC(=O)C=C
InChIInChI=1S/C13H21NO8S2/c1-5-11(15)14-13(3,4)10-24(19,20)22-23(17,18)9-7-8-21-12(16)6-2/h5-6H,1-2,7-10H2,3-4H3,(H,14,15)
InChIKeyUJWZKOZWWRLFCN-UHFFFAOYSA-N
MW383.44 g/mol
LogP-0.14
Rot. Bonds11

About 3-[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyloxysulfonylpropyl prop-2-enoate

3-[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyloxysulfonylpropyl prop-2-enoate (PubChem CID 88712898) has the molecular formula C13H21NO8S2 and a molecular weight of 383.44 g/mol. Its IUPAC name is 3-[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyloxysulfonylpropyl prop-2-enoate.

Molecular Properties

Compound Name3-[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyloxysulfonylpropyl prop-2-enoate
PubChem CID88712898
Molecular FormulaC13H21NO8S2
Molecular Weight383.44 g/mol
Exact Mass383.07
IUPAC Name3-[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyloxysulfonylpropyl prop-2-enoate
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)OS(=O)(=O)CCCOC(=O)C=C
InChIInChI=1S/C13H21NO8S2/c1-5-11(15)14-13(3,4)10-24(19,20)22-23(17,18)9-7-8-21-12(16)6-2/h5-6H,1-2,7-10H2,3-4H3,(H,14,15)
InChIKeyUJWZKOZWWRLFCN-UHFFFAOYSA-N
XLogP-0.14
TPSA132.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 154084381
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate
CID 141386572
alumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 173293073
3-(trimethyl-λ4-sulfanyl)propyl prop-2-enoate
CID 150380231
carbanylium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 162072286
potassium 3-prop-2-enoyloxypropane-1-sulfonic acid
CID 22045911
butane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 87377360
sodium;methanol;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 175540751
deuterio 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 175771055
sodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 175540739
potassium;sodium;hydride;bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid)
CID 175213008
3-octan-3-yloxysulfonylpropyl prop-2-enoate
CID 150351538

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyloxysulfonylpropyl prop-2-enoate?
The IUPAC name of 3-[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyloxysulfonylpropyl prop-2-enoate (CID 88712898) is 3-[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyloxysulfonylpropyl prop-2-enoate.
What is the SMILES notation for 3-[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyloxysulfonylpropyl prop-2-enoate?
The canonical SMILES for 3-[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyloxysulfonylpropyl prop-2-enoate is C=CC(=O)NC(C)(C)CS(=O)(=O)OS(=O)(=O)CCCOC(=O)C=C.
What is the InChIKey of 3-[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyloxysulfonylpropyl prop-2-enoate?
The InChIKey is UJWZKOZWWRLFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO8S2/c1-5-11(15)14-13(3,4)10-24(19,20)22-23(17,18)9-7-8-21-12(16)6-2/h5-6H,1-2,7-10H2,3-4H3,(H,14,15).
What are the key properties of 3-[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyloxysulfonylpropyl prop-2-enoate?
3-[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyloxysulfonylpropyl prop-2-enoate has a molecular weight of 383.44 g/mol, XLogP of -0.14, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyloxysulfonylpropyl prop-2-enoate is sourced from PubChem (CID 88712898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).