2'-(4-chlorobutyl)spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide

C14H18ClNO4S — CID 18759884

IUPAC2'-(4-chlorobutyl)spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide
SMILESO=S1(=O)c2ccccc2C2(CN1CCCCCl)OCCO2
InChIInChI=1S/C14H18ClNO4S/c15-7-3-4-8-16-11-14(19-9-10-20-14)12-5-1-2-6-13(12)21(16,17)18/h1-2,5-6H,3-4,7-11H2
InChIKeyWPQMTODFGYQRJX-UHFFFAOYSA-N
MW331.82 g/mol
LogP1.91
Rot. Bonds4

About 2'-(4-chlorobutyl)spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide

2'-(4-chlorobutyl)spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide (PubChem CID 18759884) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is 2'-(4-chlorobutyl)spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide.

Molecular Properties

Compound Name2'-(4-chlorobutyl)spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide
PubChem CID18759884
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name2'-(4-chlorobutyl)spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide
SMILESO=S1(=O)c2ccccc2C2(CN1CCCCCl)OCCO2
InChIInChI=1S/C14H18ClNO4S/c15-7-3-4-8-16-11-14(19-9-10-20-14)12-5-1-2-6-13(12)21(16,17)18/h1-2,5-6H,3-4,7-11H2
InChIKeyWPQMTODFGYQRJX-UHFFFAOYSA-N
XLogP1.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2'-[3-(4-benzhydrylpiperazin-1-yl)propyl]spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide
CID 18759922
2'-(2-chloroethyl)-5'-methoxyspiro[1,3-dioxolane-2,4'-3H-1lambda6,2-benzothiazine] 1',1'-dioxide
CID 18759919
2-(4-chlorobutyl)-4,4,5-trimethoxy-3H-1lambda6,2-benzothiazine 1,1-dioxide
CID 18759879
2-(3-chloropropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene
CID 19074389
2-(5-chloropentyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 43168516
6'-chloro-2'-(3-methoxypropyl)spiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine] 1',1'-dioxide;2'-(3-methoxypropyl)-1',1'-dioxospiro[1,3-dioxolane-2,4'-3H-thieno[3,2-e]thiazine]-6'-sulfonamide
CID 160545284
spiro[1,3-dioxane-2,4'-2,3-dihydro-1lambda6,2-benzothiazine] 1',1'-dioxide
CID 15427821
2-(6-bromohexyl)-3H-1,2-benzothiazole 1,1-dioxide
CID 139725511
2-(3-morpholin-4-ylpropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 19074376
2-butyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 23612074
2-(3-methoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide
CID 141144298
4-[4-[2-(1',1'-dioxospiro[1,3-dithiolane-2,4'-3H-1λ6,2-benzothiazine]-2'-yl)ethyl]piperazin-1-yl]phenol
CID 20608614

Frequently Asked Questions

What is the IUPAC name of 2'-(4-chlorobutyl)spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide?
The IUPAC name of 2'-(4-chlorobutyl)spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide (CID 18759884) is 2'-(4-chlorobutyl)spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide.
What is the SMILES notation for 2'-(4-chlorobutyl)spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide?
The canonical SMILES for 2'-(4-chlorobutyl)spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide is O=S1(=O)c2ccccc2C2(CN1CCCCCl)OCCO2.
What is the InChIKey of 2'-(4-chlorobutyl)spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide?
The InChIKey is WPQMTODFGYQRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c15-7-3-4-8-16-11-14(19-9-10-20-14)12-5-1-2-6-13(12)21(16,17)18/h1-2,5-6H,3-4,7-11H2.
What are the key properties of 2'-(4-chlorobutyl)spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide?
2'-(4-chlorobutyl)spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide has a molecular weight of 331.82 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(4-chlorobutyl)spiro[1,3-dioxolane-2,4'-3H-1λ6,2-benzothiazine] 1',1'-dioxide is sourced from PubChem (CID 18759884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).