3-(3-methoxyphenyl)-1-[2-[(2S)-oxiran-2-yl]ethyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide

C17H18N2O4S — CID 46831084

IUPAC3-(3-methoxyphenyl)-1-[2-[(2S)-oxiran-2-yl]ethyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESCOc1cccc(N2c3ccccc3N(CC[C@H]3CO3)S2(=O)=O)c1
InChIInChI=1S/C17H18N2O4S/c1-22-14-6-4-5-13(11-14)19-17-8-3-2-7-16(17)18(24(19,20)21)10-9-15-12-23-15/h2-8,11,15H,9-10,12H2,1H3/t15-/m0/s1
InChIKeyZNFIADBOVZYRMZ-HNNXBMFYSA-N
MW346.41 g/mol
LogP2.69
Rot. Bonds5

About 3-(3-methoxyphenyl)-1-[2-[(2S)-oxiran-2-yl]ethyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide

3-(3-methoxyphenyl)-1-[2-[(2S)-oxiran-2-yl]ethyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide (PubChem CID 46831084) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1-[2-[(2S)-oxiran-2-yl]ethyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1-[2-[(2S)-oxiran-2-yl]ethyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide
PubChem CID46831084
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name3-(3-methoxyphenyl)-1-[2-[(2S)-oxiran-2-yl]ethyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESCOc1cccc(N2c3ccccc3N(CC[C@H]3CO3)S2(=O)=O)c1
InChIInChI=1S/C17H18N2O4S/c1-22-14-6-4-5-13(11-14)19-17-8-3-2-7-16(17)18(24(19,20)21)10-9-15-12-23-15/h2-8,11,15H,9-10,12H2,1H3/t15-/m0/s1
InChIKeyZNFIADBOVZYRMZ-HNNXBMFYSA-N
XLogP2.69
TPSA62.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-[3-(3-methoxyphenyl)-2,2-dioxo-2lambda6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol
CID 46831083
(2R)-4-[3-(3-methoxyphenyl)-2,2-dioxo-2lambda6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol
CID 46833985
3-(3-methoxyphenyl)-1-[2-[(2R)-morpholin-2-yl]ethyl]-2lambda6,1,3-benzothiadiazole 2,2-dioxide
CID 54757119
3-[2,2-dioxo-3-[3-(trifluoromethoxy)phenyl]-2lambda6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
CID 59757069
1-(3-Bromopropyl)-3-[3-(trifluoromethoxy)phenyl]-2lambda6,1,3-benzothiadiazole 2,2-dioxide
CID 68894777
1-(3-Bromopropyl)-3-(2-fluoro-4-methoxyphenyl)-2lambda6,1,3-benzothiadiazole 2,2-dioxide
CID 68897961
3-[3-(trifluoromethoxy)phenyl]-1H-2lambda6,1,3-benzothiadiazole 2,2-dioxide
CID 68898671
3-[2,2-dioxo-3-[3-(trifluoromethoxy)phenyl]-2lambda6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride
CID 69248586
1-(3-Bromopropyl)-3-[3-(trifluoromethoxy)phenyl]-2,1,3-benzothiadiazole
CID 91089902
3-[3-(4-methoxyphenyl)-2,2-dioxido-2,1,3-benzothiadiazol-1(3H)-yl]-N-methylpropan-1-amine
CID 24936481
3-[3-(3-methoxyphenyl)-2,2-dioxido-2,1,3-benzothiadiazol-1(3H)-yl]-N-methylpropan-1-amine
CID 24936749
1-(3-Methoxyphenyl)-1,3-dihydro-2,1,3-benzothiadiazole 2,2-dioxide
CID 46833097

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1-[2-[(2S)-oxiran-2-yl]ethyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The IUPAC name of 3-(3-methoxyphenyl)-1-[2-[(2S)-oxiran-2-yl]ethyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide (CID 46831084) is 3-(3-methoxyphenyl)-1-[2-[(2S)-oxiran-2-yl]ethyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide.
What is the SMILES notation for 3-(3-methoxyphenyl)-1-[2-[(2S)-oxiran-2-yl]ethyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The canonical SMILES for 3-(3-methoxyphenyl)-1-[2-[(2S)-oxiran-2-yl]ethyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide is COc1cccc(N2c3ccccc3N(CC[C@H]3CO3)S2(=O)=O)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-1-[2-[(2S)-oxiran-2-yl]ethyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The InChIKey is ZNFIADBOVZYRMZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-22-14-6-4-5-13(11-14)19-17-8-3-2-7-16(17)18(24(19,20)21)10-9-15-12-23-15/h2-8,11,15H,9-10,12H2,1H3/t15-/m0/s1.
What are the key properties of 3-(3-methoxyphenyl)-1-[2-[(2S)-oxiran-2-yl]ethyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide?
3-(3-methoxyphenyl)-1-[2-[(2S)-oxiran-2-yl]ethyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide has a molecular weight of 346.41 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1-[2-[(2S)-oxiran-2-yl]ethyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide is sourced from PubChem (CID 46831084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).