4-but-3-enyl-2-butyl-9-fluoro-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C16H22FNO3S — CID 45479919

IUPAC4-but-3-enyl-2-butyl-9-fluoro-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESC=CCCC1CN(CCCC)S(=O)(=O)c2c(F)cccc2O1
InChIInChI=1S/C16H22FNO3S/c1-3-5-8-13-12-18(11-6-4-2)22(19,20)16-14(17)9-7-10-15(16)21-13/h3,7,9-10,13H,1,4-6,8,11-12H2,2H3
InChIKeyXHVWNSCRWIGIDJ-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.34
Rot. Bonds6

About 4-but-3-enyl-2-butyl-9-fluoro-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

4-but-3-enyl-2-butyl-9-fluoro-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 45479919) has the molecular formula C16H22FNO3S and a molecular weight of 327.42 g/mol. Its IUPAC name is 4-but-3-enyl-2-butyl-9-fluoro-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name4-but-3-enyl-2-butyl-9-fluoro-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID45479919
Molecular FormulaC16H22FNO3S
Molecular Weight327.42 g/mol
Exact Mass327.13
IUPAC Name4-but-3-enyl-2-butyl-9-fluoro-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESC=CCCC1CN(CCCC)S(=O)(=O)c2c(F)cccc2O1
InChIInChI=1S/C16H22FNO3S/c1-3-5-8-13-12-18(11-6-4-2)22(19,20)16-14(17)9-7-10-15(16)21-13/h3,7,9-10,13H,1,4-6,8,11-12H2,2H3
InChIKeyXHVWNSCRWIGIDJ-UHFFFAOYSA-N
XLogP3.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-but-3-enyl-2-butyl-9-fluoro-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide with MolForge

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Related Compounds

1-(4-Methoxyphenyl)sulfonylazepane
CID 247212
(3S)-9-fluoro-3-(2-methylpropyl)-3,4-dihydro-2H-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 46902221
1-(4-Ethoxyphenyl)sulfonylazepane
CID 247216
3-ethoxy-N,N-diethyl-4-fluorobenzenesulfonamide
CID 850124
4-(3-Ethoxy-4-fluorophenyl)sulfonylmorpholine
CID 934719
1-[(3-Ethoxy-4-fluorophenyl)sulfonyl]azepane
CID 935230
1-((4-Butoxyphenyl)sulfonyl)azepane
CID 2059472
2-Cyclopentyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 45479933
[(4R)-2-butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-4-yl]methanol
CID 45479937
(2-Butyl-9-fluoro-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-4-yl)methanol
CID 45479920
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 4-but-3-enyl-2-butyl-9-fluoro-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of 4-but-3-enyl-2-butyl-9-fluoro-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 45479919) is 4-but-3-enyl-2-butyl-9-fluoro-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for 4-but-3-enyl-2-butyl-9-fluoro-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for 4-but-3-enyl-2-butyl-9-fluoro-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is C=CCCC1CN(CCCC)S(=O)(=O)c2c(F)cccc2O1.
What is the InChIKey of 4-but-3-enyl-2-butyl-9-fluoro-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is XHVWNSCRWIGIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3S/c1-3-5-8-13-12-18(11-6-4-2)22(19,20)16-14(17)9-7-10-15(16)21-13/h3,7,9-10,13H,1,4-6,8,11-12H2,2H3.
What are the key properties of 4-but-3-enyl-2-butyl-9-fluoro-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
4-but-3-enyl-2-butyl-9-fluoro-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 327.42 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enyl-2-butyl-9-fluoro-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 45479919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).