N-tert-butyl-2-(3-fluoropropyl)-4-hydroxy-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide

C13H21FN2O5S3 — CID 22901955

IUPACN-tert-butyl-2-(3-fluoropropyl)-4-hydroxy-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(CCCF)CC2O
InChIInChI=1S/C13H21FN2O5S3/c1-13(2,3)15-23(18,19)11-7-9-10(17)8-16(6-4-5-14)24(20,21)12(9)22-11/h7,10,15,17H,4-6,8H2,1-3H3
InChIKeyNFXSZKZFFMLKCR-UHFFFAOYSA-N
MW400.52 g/mol
LogP1.22
Rot. Bonds5

About N-tert-butyl-2-(3-fluoropropyl)-4-hydroxy-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide

N-tert-butyl-2-(3-fluoropropyl)-4-hydroxy-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide (PubChem CID 22901955) has the molecular formula C13H21FN2O5S3 and a molecular weight of 400.52 g/mol. Its IUPAC name is N-tert-butyl-2-(3-fluoropropyl)-4-hydroxy-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-(3-fluoropropyl)-4-hydroxy-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
PubChem CID22901955
Molecular FormulaC13H21FN2O5S3
Molecular Weight400.52 g/mol
Exact Mass400.06
IUPAC NameN-tert-butyl-2-(3-fluoropropyl)-4-hydroxy-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(CCCF)CC2O
InChIInChI=1S/C13H21FN2O5S3/c1-13(2,3)15-23(18,19)11-7-9-10(17)8-16(6-4-5-14)24(20,21)12(9)22-11/h7,10,15,17H,4-6,8H2,1-3H3
InChIKeyNFXSZKZFFMLKCR-UHFFFAOYSA-N
XLogP1.22
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(3-fluoropropyl)-4-hydroxy-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The IUPAC name of N-tert-butyl-2-(3-fluoropropyl)-4-hydroxy-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide (CID 22901955) is N-tert-butyl-2-(3-fluoropropyl)-4-hydroxy-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide.
What is the SMILES notation for N-tert-butyl-2-(3-fluoropropyl)-4-hydroxy-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The canonical SMILES for N-tert-butyl-2-(3-fluoropropyl)-4-hydroxy-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide is CC(C)(C)NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(CCCF)CC2O.
What is the InChIKey of N-tert-butyl-2-(3-fluoropropyl)-4-hydroxy-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The InChIKey is NFXSZKZFFMLKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O5S3/c1-13(2,3)15-23(18,19)11-7-9-10(17)8-16(6-4-5-14)24(20,21)12(9)22-11/h7,10,15,17H,4-6,8H2,1-3H3.
What are the key properties of N-tert-butyl-2-(3-fluoropropyl)-4-hydroxy-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
N-tert-butyl-2-(3-fluoropropyl)-4-hydroxy-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide has a molecular weight of 400.52 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(3-fluoropropyl)-4-hydroxy-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide is sourced from PubChem (CID 22901955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).