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

C14H26ClN3O6S3 — CID 70116347

IUPAC(4R)-4-(ethylamino)-2-[3-(2-methoxyethoxy)propyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride
SMILESCCN[C@H]1CN(CCCOCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIInChI=1S/C14H25N3O6S3.ClH/c1-3-16-12-10-17(5-4-6-23-8-7-22-2)26(20,21)14-11(12)9-13(24-14)25(15,18)19;/h9,12,16H,3-8,10H2,1-2H3,(H2,15,18,19);1H/t12-;/m0./s1
InChIKeyXNJGVCQYKBVMAY-YDALLXLXSA-N
MW464.03 g/mol
LogP0.53
Rot. Bonds10

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

(4R)-4-(ethylamino)-2-[3-(2-methoxyethoxy)propyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride (PubChem CID 70116347) has the molecular formula C14H26ClN3O6S3 and a molecular weight of 464.03 g/mol. Its IUPAC name is (4R)-4-(ethylamino)-2-[3-(2-methoxyethoxy)propyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride.

Molecular Properties

Compound Name(4R)-4-(ethylamino)-2-[3-(2-methoxyethoxy)propyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride
PubChem CID70116347
Molecular FormulaC14H26ClN3O6S3
Molecular Weight464.03 g/mol
Exact Mass463.07
IUPAC Name(4R)-4-(ethylamino)-2-[3-(2-methoxyethoxy)propyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride
SMILESCCN[C@H]1CN(CCCOCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIInChI=1S/C14H25N3O6S3.ClH/c1-3-16-12-10-17(5-4-6-23-8-7-22-2)26(20,21)14-11(12)9-13(24-14)25(15,18)19;/h9,12,16H,3-8,10H2,1-2H3,(H2,15,18,19);1H/t12-;/m0./s1
InChIKeyXNJGVCQYKBVMAY-YDALLXLXSA-N
XLogP0.53
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.03
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[3-(2-methoxyethoxy)propyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride?
The IUPAC name of (4R)-4-(ethylamino)-2-[3-(2-methoxyethoxy)propyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride (CID 70116347) is (4R)-4-(ethylamino)-2-[3-(2-methoxyethoxy)propyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride.
What is the SMILES notation for (4R)-4-(ethylamino)-2-[3-(2-methoxyethoxy)propyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride?
The canonical SMILES for (4R)-4-(ethylamino)-2-[3-(2-methoxyethoxy)propyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride is CCN[C@H]1CN(CCCOCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl.
What is the InChIKey of (4R)-4-(ethylamino)-2-[3-(2-methoxyethoxy)propyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride?
The InChIKey is XNJGVCQYKBVMAY-YDALLXLXSA-N. The full InChI is InChI=1S/C14H25N3O6S3.ClH/c1-3-16-12-10-17(5-4-6-23-8-7-22-2)26(20,21)14-11(12)9-13(24-14)25(15,18)19;/h9,12,16H,3-8,10H2,1-2H3,(H2,15,18,19);1H/t12-;/m0./s1.
What are the key properties of (4R)-4-(ethylamino)-2-[3-(2-methoxyethoxy)propyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride?
(4R)-4-(ethylamino)-2-[3-(2-methoxyethoxy)propyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride has a molecular weight of 464.03 g/mol, XLogP of 0.53, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(ethylamino)-2-[3-(2-methoxyethoxy)propyl]-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride is sourced from PubChem (CID 70116347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).