(3S)-9-fluoro-3-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C9H10FNO3S — CID 53245430

IUPAC(3S)-9-fluoro-3-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESC[C@H]1COc2cccc(F)c2S(=O)(=O)N1
InChIInChI=1S/C9H10FNO3S/c1-6-5-14-8-4-2-3-7(10)9(8)15(12,13)11-6/h2-4,6,11H,5H2,1H3/t6-/m0/s1
InChIKeyHSPGLAGKFCAEDZ-LURJTMIESA-N
MW231.25 g/mol
LogP0.88
Rot. Bonds

About (3S)-9-fluoro-3-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

(3S)-9-fluoro-3-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 53245430) has the molecular formula C9H10FNO3S and a molecular weight of 231.25 g/mol. Its IUPAC name is (3S)-9-fluoro-3-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3S)-9-fluoro-3-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID53245430
Molecular FormulaC9H10FNO3S
Molecular Weight231.25 g/mol
Exact Mass231.04
IUPAC Name(3S)-9-fluoro-3-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESC[C@H]1COc2cccc(F)c2S(=O)(=O)N1
InChIInChI=1S/C9H10FNO3S/c1-6-5-14-8-4-2-3-7(10)9(8)15(12,13)11-6/h2-4,6,11H,5H2,1H3/t6-/m0/s1
InChIKeyHSPGLAGKFCAEDZ-LURJTMIESA-N
XLogP0.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-9-fluoro-3-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide with MolForge

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Related Compounds

N-cyclopropyl-4-ethoxybenzenesulfonamide
CID 848357
N-cycloheptyl-4-ethoxybenzenesulfonamide
CID 975925
(2-Methoxy-isopropyl)[(4-methoxyphenyl)sulfonyl]amine
CID 2904487
2H-5,1,2-Benzoxathiazepine, 3,4-dihydro-, 1,1-dioxide
CID 69470608
(3S)-9-fluoro-3-(2-methylpropyl)-3,4-dihydro-2H-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 46902221
N-cyclohexyl-3-ethoxy-4-fluorobenzenesulfonamide
CID 850125
N-cyclopentyl-5-fluoro-2-methoxybenzenesulfonamide
CID 935192
(3R)-3-benzyl-9-fluoro-3,4-dihydro-2H-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 51359579
5-Fluoro-2-methoxy-N-(tetrahydro-furan-2-ylmethyl)-benzenesulfonamide
CID 3154505
4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-propan-2-ylbenzenesulfonamide
CID 72190804
2-butyl-9-fluoro-4,4-dimethyl-3H-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 45479926
2-Butyl-9-fluoro-4-(methoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 45479928

Frequently Asked Questions

What is the IUPAC name of (3S)-9-fluoro-3-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of (3S)-9-fluoro-3-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 53245430) is (3S)-9-fluoro-3-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for (3S)-9-fluoro-3-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for (3S)-9-fluoro-3-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is C[C@H]1COc2cccc(F)c2S(=O)(=O)N1.
What is the InChIKey of (3S)-9-fluoro-3-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is HSPGLAGKFCAEDZ-LURJTMIESA-N. The full InChI is InChI=1S/C9H10FNO3S/c1-6-5-14-8-4-2-3-7(10)9(8)15(12,13)11-6/h2-4,6,11H,5H2,1H3/t6-/m0/s1.
What are the key properties of (3S)-9-fluoro-3-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
(3S)-9-fluoro-3-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 231.25 g/mol, XLogP of 0.88, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-9-fluoro-3-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 53245430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).