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

C14H26ClN3O5S3 — CID 22901971

IUPAC4-(ethylamino)-2-(6-hydroxyhexyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride
SMILESCCNC1CN(CCCCCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIInChI=1S/C14H25N3O5S3.ClH/c1-2-16-12-10-17(7-5-3-4-6-8-18)25(21,22)14-11(12)9-13(23-14)24(15,19)20;/h9,12,16,18H,2-8,10H2,1H3,(H2,15,19,20);1H
InChIKeyXHNNHHYBFFQVNX-UHFFFAOYSA-N
MW448.03 g/mol
LogP1.02
Rot. Bonds9

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

4-(ethylamino)-2-(6-hydroxyhexyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride (PubChem CID 22901971) has the molecular formula C14H26ClN3O5S3 and a molecular weight of 448.03 g/mol. Its IUPAC name is 4-(ethylamino)-2-(6-hydroxyhexyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride.

Molecular Properties

Compound Name4-(ethylamino)-2-(6-hydroxyhexyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride
PubChem CID22901971
Molecular FormulaC14H26ClN3O5S3
Molecular Weight448.03 g/mol
Exact Mass447.07
IUPAC Name4-(ethylamino)-2-(6-hydroxyhexyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride
SMILESCCNC1CN(CCCCCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIInChI=1S/C14H25N3O5S3.ClH/c1-2-16-12-10-17(7-5-3-4-6-8-18)25(21,22)14-11(12)9-13(23-14)24(15,19)20;/h9,12,16,18H,2-8,10H2,1H3,(H2,15,19,20);1H
InChIKeyXHNNHHYBFFQVNX-UHFFFAOYSA-N
XLogP1.02
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.03
LogP ≤ 51.02
H-Bond Donors ≤ 53
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-(ethylamino)-2-(6-hydroxyhexyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride?
The IUPAC name of 4-(ethylamino)-2-(6-hydroxyhexyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride (CID 22901971) is 4-(ethylamino)-2-(6-hydroxyhexyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride.
What is the SMILES notation for 4-(ethylamino)-2-(6-hydroxyhexyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride?
The canonical SMILES for 4-(ethylamino)-2-(6-hydroxyhexyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride is CCNC1CN(CCCCCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl.
What is the InChIKey of 4-(ethylamino)-2-(6-hydroxyhexyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride?
The InChIKey is XHNNHHYBFFQVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O5S3.ClH/c1-2-16-12-10-17(7-5-3-4-6-8-18)25(21,22)14-11(12)9-13(23-14)24(15,19)20;/h9,12,16,18H,2-8,10H2,1H3,(H2,15,19,20);1H.
What are the key properties of 4-(ethylamino)-2-(6-hydroxyhexyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride?
4-(ethylamino)-2-(6-hydroxyhexyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride has a molecular weight of 448.03 g/mol, XLogP of 1.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-2-(6-hydroxyhexyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride is sourced from PubChem (CID 22901971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).