3-(3-chloropropyl)-1-(3-methylphenyl)-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide

C17H19ClN2O2S — CID 68584013

IUPAC3-(3-chloropropyl)-1-(3-methylphenyl)-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide
SMILESCc1cccc(N2c3ccccc3CN(CCCCl)S2(=O)=O)c1
InChIInChI=1S/C17H19ClN2O2S/c1-14-6-4-8-16(12-14)20-17-9-3-2-7-15(17)13-19(11-5-10-18)23(20,21)22/h2-4,6-9,12H,5,10-11,13H2,1H3
InChIKeyOBBIVGVCYGAKJP-UHFFFAOYSA-N
MW350.87 g/mol
LogP3.82
Rot. Bonds4

About 3-(3-chloropropyl)-1-(3-methylphenyl)-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide

3-(3-chloropropyl)-1-(3-methylphenyl)-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide (PubChem CID 68584013) has the molecular formula C17H19ClN2O2S and a molecular weight of 350.87 g/mol. Its IUPAC name is 3-(3-chloropropyl)-1-(3-methylphenyl)-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide.

Molecular Properties

Compound Name3-(3-chloropropyl)-1-(3-methylphenyl)-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide
PubChem CID68584013
Molecular FormulaC17H19ClN2O2S
Molecular Weight350.87 g/mol
Exact Mass350.09
IUPAC Name3-(3-chloropropyl)-1-(3-methylphenyl)-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide
SMILESCc1cccc(N2c3ccccc3CN(CCCCl)S2(=O)=O)c1
InChIInChI=1S/C17H19ClN2O2S/c1-14-6-4-8-16(12-14)20-17-9-3-2-7-15(17)13-19(11-5-10-18)23(20,21)22/h2-4,6-9,12H,5,10-11,13H2,1H3
InChIKeyOBBIVGVCYGAKJP-UHFFFAOYSA-N
XLogP3.82
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.87
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloropropyl)-6-methyl-1-phenyl-4,2λ6,1-benzoxathiazine 2,2-dioxide
CID 69260986
1-(3-methylphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 56977746
4,4-dimethyl-2-(3-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one
CID 82088217
ethane;2-(3-methylphenyl)-1,2-thiazolidine 1,1-dioxide
CID 166090798
(3aS,6aS)-3-(2-methoxyphenyl)-1-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 7223347
2-(2,3-dihydroindol-1-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 51284947
[2-methyl-5-(3-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-3-yl]methanamine
CID 82023955
3-(3,4-dihydro-2H-quinolin-1-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 109029285
4-[(3,5-difluorophenyl)methyl]-2-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46507352
(3aS,6aR)-3-(2-chlorophenyl)-1-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 1304403
2-[1,3-bis(3-methylphenyl)imidazolidin-2-yl]phenol
CID 56698595
1-methyl-4-(3-methylphenyl)-1,4-diazepane
CID 118420862

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropyl)-1-(3-methylphenyl)-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide?
The IUPAC name of 3-(3-chloropropyl)-1-(3-methylphenyl)-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide (CID 68584013) is 3-(3-chloropropyl)-1-(3-methylphenyl)-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide.
What is the SMILES notation for 3-(3-chloropropyl)-1-(3-methylphenyl)-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide?
The canonical SMILES for 3-(3-chloropropyl)-1-(3-methylphenyl)-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide is Cc1cccc(N2c3ccccc3CN(CCCCl)S2(=O)=O)c1.
What is the InChIKey of 3-(3-chloropropyl)-1-(3-methylphenyl)-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide?
The InChIKey is OBBIVGVCYGAKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2S/c1-14-6-4-8-16(12-14)20-17-9-3-2-7-15(17)13-19(11-5-10-18)23(20,21)22/h2-4,6-9,12H,5,10-11,13H2,1H3.
What are the key properties of 3-(3-chloropropyl)-1-(3-methylphenyl)-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide?
3-(3-chloropropyl)-1-(3-methylphenyl)-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide has a molecular weight of 350.87 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropyl)-1-(3-methylphenyl)-4H-2λ6,1,3-benzothiadiazine 2,2-dioxide is sourced from PubChem (CID 68584013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).