3-(3-chloropropyl)-6-methyl-1-phenyl-4,2λ6,1-benzoxathiazine 2,2-dioxide

C17H18ClNO3S — CID 69260986

IUPAC3-(3-chloropropyl)-6-methyl-1-phenyl-4,2λ6,1-benzoxathiazine 2,2-dioxide
SMILESCc1ccc2c(c1)OC(CCCCl)S(=O)(=O)N2c1ccccc1
InChIInChI=1S/C17H18ClNO3S/c1-13-9-10-15-16(12-13)22-17(8-5-11-18)23(20,21)19(15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17H,5,8,11H2,1H3
InChIKeyLQOBVNJRUFHTLI-UHFFFAOYSA-N
MW351.86 g/mol
LogP4.20
Rot. Bonds4

About 3-(3-chloropropyl)-6-methyl-1-phenyl-4,2λ6,1-benzoxathiazine 2,2-dioxide

3-(3-chloropropyl)-6-methyl-1-phenyl-4,2λ6,1-benzoxathiazine 2,2-dioxide (PubChem CID 69260986) has the molecular formula C17H18ClNO3S and a molecular weight of 351.86 g/mol. Its IUPAC name is 3-(3-chloropropyl)-6-methyl-1-phenyl-4,2λ6,1-benzoxathiazine 2,2-dioxide.

Molecular Properties

Compound Name3-(3-chloropropyl)-6-methyl-1-phenyl-4,2λ6,1-benzoxathiazine 2,2-dioxide
PubChem CID69260986
Molecular FormulaC17H18ClNO3S
Molecular Weight351.86 g/mol
Exact Mass351.07
IUPAC Name3-(3-chloropropyl)-6-methyl-1-phenyl-4,2λ6,1-benzoxathiazine 2,2-dioxide
SMILESCc1ccc2c(c1)OC(CCCCl)S(=O)(=O)N2c1ccccc1
InChIInChI=1S/C17H18ClNO3S/c1-13-9-10-15-16(12-13)22-17(8-5-11-18)23(20,21)19(15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17H,5,8,11H2,1H3
InChIKeyLQOBVNJRUFHTLI-UHFFFAOYSA-N
XLogP4.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-Benzylsulfonylphenoxazine
CID 71453815
4-Methanesulfonyl-2,7-dimethyl-3,4-dihydro-2H-1,4-benzoxazine
CID 53016753
3-(3-Chloropropyl)-6-fluoro-1-phenyl-4,2lambda6,1-benzoxathiazine 2,2-dioxide
CID 69259282
3-(3-chloropropyl)-7-fluoro-1-phenyl-1H-4,2,1-benzoxathiazine 2,2-dioxide
CID 69259332
3-(3-Chloropropyl)-1-(3-fluorophenyl)-2,2-dihydroxybenzo[g][4,2,1]benzoxathiazine
CID 69259535
3-(3-Chloropropyl)-1-(3-fluorophenyl)benzo[g][4,2,1]benzoxathiazine 2,2-dioxide
CID 69259537
3-(3-Chloro-propyl)-1-(4-fluoro-phenyl)-1H-benzo[1,3,4]oxathiazine 2,2-dioxide
CID 69259578
3-(3-Chloropropyl)-8-fluoro-1-phenyl-4,2lambda6,1-benzoxathiazine 2,2-dioxide
CID 69259849
3-(3-Chloropropyl)-5-fluoro-1-phenyl-4,2lambda6,1-benzoxathiazine 2,2-dioxide
CID 69260044
3-(3-chloropropyl)-6-fluoro-1-(2-fluorophenyl)-1H-4,2,1-benzoxathiazine 2,2-dioxide
CID 69260532
3-(3-chloropropyl)-1-(2-fluorophenyl)-1H-4,2,1-benzoxathiazine 2,2-dioxide
CID 69260735
1-ethylsulfonyl-8-[(3-fluoro-4-propylphenyl)methoxy]-3,4-dihydro-2H-quinoline
CID 70883474

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropyl)-6-methyl-1-phenyl-4,2λ6,1-benzoxathiazine 2,2-dioxide?
The IUPAC name of 3-(3-chloropropyl)-6-methyl-1-phenyl-4,2λ6,1-benzoxathiazine 2,2-dioxide (CID 69260986) is 3-(3-chloropropyl)-6-methyl-1-phenyl-4,2λ6,1-benzoxathiazine 2,2-dioxide.
What is the SMILES notation for 3-(3-chloropropyl)-6-methyl-1-phenyl-4,2λ6,1-benzoxathiazine 2,2-dioxide?
The canonical SMILES for 3-(3-chloropropyl)-6-methyl-1-phenyl-4,2λ6,1-benzoxathiazine 2,2-dioxide is Cc1ccc2c(c1)OC(CCCCl)S(=O)(=O)N2c1ccccc1.
What is the InChIKey of 3-(3-chloropropyl)-6-methyl-1-phenyl-4,2λ6,1-benzoxathiazine 2,2-dioxide?
The InChIKey is LQOBVNJRUFHTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3S/c1-13-9-10-15-16(12-13)22-17(8-5-11-18)23(20,21)19(15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17H,5,8,11H2,1H3.
What are the key properties of 3-(3-chloropropyl)-6-methyl-1-phenyl-4,2λ6,1-benzoxathiazine 2,2-dioxide?
3-(3-chloropropyl)-6-methyl-1-phenyl-4,2λ6,1-benzoxathiazine 2,2-dioxide has a molecular weight of 351.86 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropyl)-6-methyl-1-phenyl-4,2λ6,1-benzoxathiazine 2,2-dioxide is sourced from PubChem (CID 69260986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).