1-(3-bromopropyl)-3-(4-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide

C16H17BrN2O2S — CID 68897488

IUPAC1-(3-bromopropyl)-3-(4-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESCc1ccc(N2c3ccccc3N(CCCBr)S2(=O)=O)cc1
InChIInChI=1S/C16H17BrN2O2S/c1-13-7-9-14(10-8-13)19-16-6-3-2-5-15(16)18(12-4-11-17)22(19,20)21/h2-3,5-10H,4,11-12H2,1H3
InChIKeyDEHQBGPHXIEPNW-UHFFFAOYSA-N
MW381.30 g/mol
LogP3.98
Rot. Bonds4

About 1-(3-bromopropyl)-3-(4-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide

1-(3-bromopropyl)-3-(4-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide (PubChem CID 68897488) has the molecular formula C16H17BrN2O2S and a molecular weight of 381.30 g/mol. Its IUPAC name is 1-(3-bromopropyl)-3-(4-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide.

Molecular Properties

Compound Name1-(3-bromopropyl)-3-(4-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide
PubChem CID68897488
Molecular FormulaC16H17BrN2O2S
Molecular Weight381.30 g/mol
Exact Mass380.02
IUPAC Name1-(3-bromopropyl)-3-(4-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESCc1ccc(N2c3ccccc3N(CCCBr)S2(=O)=O)cc1
InChIInChI=1S/C16H17BrN2O2S/c1-13-7-9-14(10-8-13)19-16-6-3-2-5-15(16)18(12-4-11-17)22(19,20)21/h2-3,5-10H,4,11-12H2,1H3
InChIKeyDEHQBGPHXIEPNW-UHFFFAOYSA-N
XLogP3.98
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-3-(4-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The IUPAC name of 1-(3-bromopropyl)-3-(4-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide (CID 68897488) is 1-(3-bromopropyl)-3-(4-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide.
What is the SMILES notation for 1-(3-bromopropyl)-3-(4-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The canonical SMILES for 1-(3-bromopropyl)-3-(4-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide is Cc1ccc(N2c3ccccc3N(CCCBr)S2(=O)=O)cc1.
What is the InChIKey of 1-(3-bromopropyl)-3-(4-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The InChIKey is DEHQBGPHXIEPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2S/c1-13-7-9-14(10-8-13)19-16-6-3-2-5-15(16)18(12-4-11-17)22(19,20)21/h2-3,5-10H,4,11-12H2,1H3.
What are the key properties of 1-(3-bromopropyl)-3-(4-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide?
1-(3-bromopropyl)-3-(4-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide has a molecular weight of 381.30 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-3-(4-methylphenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide is sourced from PubChem (CID 68897488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).