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

C14H25N3O5S3 — CID 54318261

IUPAC(4R)-4-(ethylamino)-2-(6-hydroxyhexyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
SMILESCCN[C@H]1CN(CCCCCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C14H25N3O5S3/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)/t12-/m0/s1
InChIKeySPTVGLYEPSYQCJ-LBPRGKRZSA-N
MW411.57 g/mol
LogP0.60
Rot. Bonds9

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

(4R)-4-(ethylamino)-2-(6-hydroxyhexyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide (PubChem CID 54318261) has the molecular formula C14H25N3O5S3 and a molecular weight of 411.57 g/mol. Its IUPAC name is (4R)-4-(ethylamino)-2-(6-hydroxyhexyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide.

Molecular Properties

Compound Name(4R)-4-(ethylamino)-2-(6-hydroxyhexyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
PubChem CID54318261
Molecular FormulaC14H25N3O5S3
Molecular Weight411.57 g/mol
Exact Mass411.10
IUPAC Name(4R)-4-(ethylamino)-2-(6-hydroxyhexyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
SMILESCCN[C@H]1CN(CCCCCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C14H25N3O5S3/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)/t12-/m0/s1
InChIKeySPTVGLYEPSYQCJ-LBPRGKRZSA-N
XLogP0.60
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 50.60
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 (4R)-4-(ethylamino)-2-(6-hydroxyhexyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The IUPAC name of (4R)-4-(ethylamino)-2-(6-hydroxyhexyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide (CID 54318261) is (4R)-4-(ethylamino)-2-(6-hydroxyhexyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide.
What is the SMILES notation for (4R)-4-(ethylamino)-2-(6-hydroxyhexyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The canonical SMILES for (4R)-4-(ethylamino)-2-(6-hydroxyhexyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide is CCN[C@H]1CN(CCCCCCO)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of (4R)-4-(ethylamino)-2-(6-hydroxyhexyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The InChIKey is SPTVGLYEPSYQCJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H25N3O5S3/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)/t12-/m0/s1.
What are the key properties of (4R)-4-(ethylamino)-2-(6-hydroxyhexyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
(4R)-4-(ethylamino)-2-(6-hydroxyhexyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide has a molecular weight of 411.57 g/mol, XLogP of 0.60, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(ethylamino)-2-(6-hydroxyhexyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide is sourced from PubChem (CID 54318261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).