4-(3-methylbutylamino)-2-(3-methylsulfanylpropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride

C15H28ClN3O4S4 — CID 19035807

IUPAC4-(3-methylbutylamino)-2-(3-methylsulfanylpropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride
SMILESCSCCCN1CC(NCCC(C)C)c2cc(S(N)(=O)=O)sc2S1(=O)=O.Cl
InChIInChI=1S/C15H27N3O4S4.ClH/c1-11(2)5-6-17-13-10-18(7-4-8-23-3)26(21,22)15-12(13)9-14(24-15)25(16,19)20;/h9,11,13,17H,4-8,10H2,1-3H3,(H2,16,19,20);1H
InChIKeyFFQXEMQICMXNTK-UHFFFAOYSA-N
MW478.13 g/mol
LogP2.25
Rot. Bonds9

About 4-(3-methylbutylamino)-2-(3-methylsulfanylpropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride

4-(3-methylbutylamino)-2-(3-methylsulfanylpropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride (PubChem CID 19035807) has the molecular formula C15H28ClN3O4S4 and a molecular weight of 478.13 g/mol. Its IUPAC name is 4-(3-methylbutylamino)-2-(3-methylsulfanylpropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride.

Molecular Properties

Compound Name4-(3-methylbutylamino)-2-(3-methylsulfanylpropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride
PubChem CID19035807
Molecular FormulaC15H28ClN3O4S4
Molecular Weight478.13 g/mol
Exact Mass477.07
IUPAC Name4-(3-methylbutylamino)-2-(3-methylsulfanylpropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride
SMILESCSCCCN1CC(NCCC(C)C)c2cc(S(N)(=O)=O)sc2S1(=O)=O.Cl
InChIInChI=1S/C15H27N3O4S4.ClH/c1-11(2)5-6-17-13-10-18(7-4-8-23-3)26(21,22)15-12(13)9-14(24-15)25(16,19)20;/h9,11,13,17H,4-8,10H2,1-3H3,(H2,16,19,20);1H
InChIKeyFFQXEMQICMXNTK-UHFFFAOYSA-N
XLogP2.25
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.13
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-(3-methylbutylamino)-2-(3-methylsulfanylpropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride?
The IUPAC name of 4-(3-methylbutylamino)-2-(3-methylsulfanylpropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride (CID 19035807) is 4-(3-methylbutylamino)-2-(3-methylsulfanylpropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride.
What is the SMILES notation for 4-(3-methylbutylamino)-2-(3-methylsulfanylpropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride?
The canonical SMILES for 4-(3-methylbutylamino)-2-(3-methylsulfanylpropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride is CSCCCN1CC(NCCC(C)C)c2cc(S(N)(=O)=O)sc2S1(=O)=O.Cl.
What is the InChIKey of 4-(3-methylbutylamino)-2-(3-methylsulfanylpropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride?
The InChIKey is FFQXEMQICMXNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O4S4.ClH/c1-11(2)5-6-17-13-10-18(7-4-8-23-3)26(21,22)15-12(13)9-14(24-15)25(16,19)20;/h9,11,13,17H,4-8,10H2,1-3H3,(H2,16,19,20);1H.
What are the key properties of 4-(3-methylbutylamino)-2-(3-methylsulfanylpropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride?
4-(3-methylbutylamino)-2-(3-methylsulfanylpropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride has a molecular weight of 478.13 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutylamino)-2-(3-methylsulfanylpropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride is sourced from PubChem (CID 19035807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).