3-[benzenesulfonyl(methoxy)amino]sulfanyl-N-methylbut-3-enamide

C12H16N2O4S2 — CID 123461040

IUPAC3-[benzenesulfonyl(methoxy)amino]sulfanyl-N-methylbut-3-enamide
SMILESC=C(CC(=O)NC)SN(OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16N2O4S2/c1-10(9-12(15)13-2)19-14(18-3)20(16,17)11-7-5-4-6-8-11/h4-8H,1,9H2,2-3H3,(H,13,15)
InChIKeyOXXUUCMGCYUMGF-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.54
Rot. Bonds7

About 3-[benzenesulfonyl(methoxy)amino]sulfanyl-N-methylbut-3-enamide

3-[benzenesulfonyl(methoxy)amino]sulfanyl-N-methylbut-3-enamide (PubChem CID 123461040) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-[benzenesulfonyl(methoxy)amino]sulfanyl-N-methylbut-3-enamide.

Molecular Properties

Compound Name3-[benzenesulfonyl(methoxy)amino]sulfanyl-N-methylbut-3-enamide
PubChem CID123461040
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Name3-[benzenesulfonyl(methoxy)amino]sulfanyl-N-methylbut-3-enamide
SMILESC=C(CC(=O)NC)SN(OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16N2O4S2/c1-10(9-12(15)13-2)19-14(18-3)20(16,17)11-7-5-4-6-8-11/h4-8H,1,9H2,2-3H3,(H,13,15)
InChIKeyOXXUUCMGCYUMGF-UHFFFAOYSA-N
XLogP1.54
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[benzenesulfonyl(methoxy)amino]sulfanyl-N-methylbut-3-enamide?
The IUPAC name of 3-[benzenesulfonyl(methoxy)amino]sulfanyl-N-methylbut-3-enamide (CID 123461040) is 3-[benzenesulfonyl(methoxy)amino]sulfanyl-N-methylbut-3-enamide.
What is the SMILES notation for 3-[benzenesulfonyl(methoxy)amino]sulfanyl-N-methylbut-3-enamide?
The canonical SMILES for 3-[benzenesulfonyl(methoxy)amino]sulfanyl-N-methylbut-3-enamide is C=C(CC(=O)NC)SN(OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[benzenesulfonyl(methoxy)amino]sulfanyl-N-methylbut-3-enamide?
The InChIKey is OXXUUCMGCYUMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-10(9-12(15)13-2)19-14(18-3)20(16,17)11-7-5-4-6-8-11/h4-8H,1,9H2,2-3H3,(H,13,15).
What are the key properties of 3-[benzenesulfonyl(methoxy)amino]sulfanyl-N-methylbut-3-enamide?
3-[benzenesulfonyl(methoxy)amino]sulfanyl-N-methylbut-3-enamide has a molecular weight of 316.40 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzenesulfonyl(methoxy)amino]sulfanyl-N-methylbut-3-enamide is sourced from PubChem (CID 123461040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).