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

C13H21FN2O3S3 — CID 57026090

IUPACN-tert-butyl-2-(3-fluoropropyl)-4-hydroxy-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cc2c(s1)SN(CCCF)CC2O
InChIInChI=1S/C13H21FN2O3S3/c1-13(2,3)15-22(18,19)11-7-9-10(17)8-16(6-4-5-14)21-12(9)20-11/h7,10,15,17H,4-6,8H2,1-3H3
InChIKeyRJLFPPNTMFKTDC-UHFFFAOYSA-N
MW368.52 g/mol
LogP2.54
Rot. Bonds5

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

N-tert-butyl-2-(3-fluoropropyl)-4-hydroxy-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide (PubChem CID 57026090) has the molecular formula C13H21FN2O3S3 and a molecular weight of 368.52 g/mol. Its IUPAC name is N-tert-butyl-2-(3-fluoropropyl)-4-hydroxy-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-(3-fluoropropyl)-4-hydroxy-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
PubChem CID57026090
Molecular FormulaC13H21FN2O3S3
Molecular Weight368.52 g/mol
Exact Mass368.07
IUPAC NameN-tert-butyl-2-(3-fluoropropyl)-4-hydroxy-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cc2c(s1)SN(CCCF)CC2O
InChIInChI=1S/C13H21FN2O3S3/c1-13(2,3)15-22(18,19)11-7-9-10(17)8-16(6-4-5-14)21-12(9)20-11/h7,10,15,17H,4-6,8H2,1-3H3
InChIKeyRJLFPPNTMFKTDC-UHFFFAOYSA-N
XLogP2.54
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(3-fluoropropyl)-4-hydroxy-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The IUPAC name of N-tert-butyl-2-(3-fluoropropyl)-4-hydroxy-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide (CID 57026090) is N-tert-butyl-2-(3-fluoropropyl)-4-hydroxy-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide.
What is the SMILES notation for N-tert-butyl-2-(3-fluoropropyl)-4-hydroxy-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The canonical SMILES for N-tert-butyl-2-(3-fluoropropyl)-4-hydroxy-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide is CC(C)(C)NS(=O)(=O)c1cc2c(s1)SN(CCCF)CC2O.
What is the InChIKey of N-tert-butyl-2-(3-fluoropropyl)-4-hydroxy-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
The InChIKey is RJLFPPNTMFKTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O3S3/c1-13(2,3)15-22(18,19)11-7-9-10(17)8-16(6-4-5-14)21-12(9)20-11/h7,10,15,17H,4-6,8H2,1-3H3.
What are the key properties of N-tert-butyl-2-(3-fluoropropyl)-4-hydroxy-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide?
N-tert-butyl-2-(3-fluoropropyl)-4-hydroxy-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide has a molecular weight of 368.52 g/mol, XLogP of 2.54, 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-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide is sourced from PubChem (CID 57026090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).