3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-2-methyl-1,2,4-thiadiazolidine 1,1-dioxide

C17H24N2O4S — CID 67901161

IUPAC3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-2-methyl-1,2,4-thiadiazolidine 1,1-dioxide
SMILESCOc1ccc(C2NCS(=O)(=O)N2C)cc1OC1CC2CCC1C2
InChIInChI=1S/C17H24N2O4S/c1-19-17(18-10-24(19,20)21)13-5-6-14(22-2)16(9-13)23-15-8-11-3-4-12(15)7-11/h5-6,9,11-12,15,17-18H,3-4,7-8,10H2,1-2H3
InChIKeyBGVJLMFWJIAIES-UHFFFAOYSA-N
MW352.46 g/mol
LogP2.08
Rot. Bonds4

About 3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-2-methyl-1,2,4-thiadiazolidine 1,1-dioxide

3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-2-methyl-1,2,4-thiadiazolidine 1,1-dioxide (PubChem CID 67901161) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-2-methyl-1,2,4-thiadiazolidine 1,1-dioxide.

Molecular Properties

Compound Name3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-2-methyl-1,2,4-thiadiazolidine 1,1-dioxide
PubChem CID67901161
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-2-methyl-1,2,4-thiadiazolidine 1,1-dioxide
SMILESCOc1ccc(C2NCS(=O)(=O)N2C)cc1OC1CC2CCC1C2
InChIInChI=1S/C17H24N2O4S/c1-19-17(18-10-24(19,20)21)13-5-6-14(22-2)16(9-13)23-15-8-11-3-4-12(15)7-11/h5-6,9,11-12,15,17-18H,3-4,7-8,10H2,1-2H3
InChIKeyBGVJLMFWJIAIES-UHFFFAOYSA-N
XLogP2.08
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1-methyl-1,3-diazinan-2-one
CID 70927908
3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzaldehyde
CID 14010156
3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzaldehyde
CID 129362758
3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzoyl chloride
CID 10016547
(1R,2R,4R)-2-(2-methoxyphenoxy)bicyclo[2.2.1]heptane
CID 18556056
3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]iminocyclopentan-1-one
CID 91420731
5-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3,4-dihydro-1H-pyrimidin-2-one
CID 14010190
(3Z)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-methoxy-1-methylindol-2-one
CID 15818837
(3E)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-chloro-1-methylindol-2-one
CID 70204653
(3Z)-5-amino-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1-methylindol-2-one
CID 70207603
5-[3-[[(5R)-3-bicyclo[3.2.1]octanyl]oxy]-4-methoxyphenyl]-1,3-diazinan-2-one
CID 142187181
2-[2-(chloromethyl)-4-methoxyphenoxy]bicyclo[2.2.1]heptane
CID 114245608

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-2-methyl-1,2,4-thiadiazolidine 1,1-dioxide?
The IUPAC name of 3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-2-methyl-1,2,4-thiadiazolidine 1,1-dioxide (CID 67901161) is 3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-2-methyl-1,2,4-thiadiazolidine 1,1-dioxide.
What is the SMILES notation for 3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-2-methyl-1,2,4-thiadiazolidine 1,1-dioxide?
The canonical SMILES for 3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-2-methyl-1,2,4-thiadiazolidine 1,1-dioxide is COc1ccc(C2NCS(=O)(=O)N2C)cc1OC1CC2CCC1C2.
What is the InChIKey of 3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-2-methyl-1,2,4-thiadiazolidine 1,1-dioxide?
The InChIKey is BGVJLMFWJIAIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-19-17(18-10-24(19,20)21)13-5-6-14(22-2)16(9-13)23-15-8-11-3-4-12(15)7-11/h5-6,9,11-12,15,17-18H,3-4,7-8,10H2,1-2H3.
What are the key properties of 3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-2-methyl-1,2,4-thiadiazolidine 1,1-dioxide?
3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-2-methyl-1,2,4-thiadiazolidine 1,1-dioxide has a molecular weight of 352.46 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-2-methyl-1,2,4-thiadiazolidine 1,1-dioxide is sourced from PubChem (CID 67901161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).