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

C19H28ClN3O4S3 — CID 22901999

IUPAC1,1-dioxo-2-(4-phenylbutyl)-4-(propylamino)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride
SMILESCCCNC1CN(CCCCc2ccccc2)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIInChI=1S/C19H27N3O4S3.ClH/c1-2-11-21-17-14-22(12-7-6-10-15-8-4-3-5-9-15)29(25,26)19-16(17)13-18(27-19)28(20,23)24;/h3-5,8-9,13,17,21H,2,6-7,10-12,14H2,1H3,(H2,20,23,24);1H
InChIKeyDJRQXIVJVIMIRK-UHFFFAOYSA-N
MW494.10 g/mol
LogP2.89
Rot. Bonds9

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

1,1-dioxo-2-(4-phenylbutyl)-4-(propylamino)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride (PubChem CID 22901999) has the molecular formula C19H28ClN3O4S3 and a molecular weight of 494.10 g/mol. Its IUPAC name is 1,1-dioxo-2-(4-phenylbutyl)-4-(propylamino)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride.

Molecular Properties

Compound Name1,1-dioxo-2-(4-phenylbutyl)-4-(propylamino)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride
PubChem CID22901999
Molecular FormulaC19H28ClN3O4S3
Molecular Weight494.10 g/mol
Exact Mass493.09
IUPAC Name1,1-dioxo-2-(4-phenylbutyl)-4-(propylamino)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride
SMILESCCCNC1CN(CCCCc2ccccc2)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIInChI=1S/C19H27N3O4S3.ClH/c1-2-11-21-17-14-22(12-7-6-10-15-8-4-3-5-9-15)29(25,26)19-16(17)13-18(27-19)28(20,23)24;/h3-5,8-9,13,17,21H,2,6-7,10-12,14H2,1H3,(H2,20,23,24);1H
InChIKeyDJRQXIVJVIMIRK-UHFFFAOYSA-N
XLogP2.89
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.10
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1,1-dioxo-2-(4-phenylbutyl)-4-(propylamino)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride?
The IUPAC name of 1,1-dioxo-2-(4-phenylbutyl)-4-(propylamino)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride (CID 22901999) is 1,1-dioxo-2-(4-phenylbutyl)-4-(propylamino)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride.
What is the SMILES notation for 1,1-dioxo-2-(4-phenylbutyl)-4-(propylamino)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride?
The canonical SMILES for 1,1-dioxo-2-(4-phenylbutyl)-4-(propylamino)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride is CCCNC1CN(CCCCc2ccccc2)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl.
What is the InChIKey of 1,1-dioxo-2-(4-phenylbutyl)-4-(propylamino)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride?
The InChIKey is DJRQXIVJVIMIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4S3.ClH/c1-2-11-21-17-14-22(12-7-6-10-15-8-4-3-5-9-15)29(25,26)19-16(17)13-18(27-19)28(20,23)24;/h3-5,8-9,13,17,21H,2,6-7,10-12,14H2,1H3,(H2,20,23,24);1H.
What are the key properties of 1,1-dioxo-2-(4-phenylbutyl)-4-(propylamino)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride?
1,1-dioxo-2-(4-phenylbutyl)-4-(propylamino)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride has a molecular weight of 494.10 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-(4-phenylbutyl)-4-(propylamino)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide;hydrochloride is sourced from PubChem (CID 22901999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).