3-[(5-chloro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

C18H14ClNO3S — CID 18090962

IUPAC3-[(5-chloro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESCOc1ccc(Cl)cc1CN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C18H14ClNO3S/c1-23-16-9-8-14(19)10-13(16)11-20-15-6-2-4-12-5-3-7-17(18(12)15)24(20,21)22/h2-10H,11H2,1H3
InChIKeyXZIIITNJHKSTGU-UHFFFAOYSA-N
MW359.83 g/mol
LogP4.21
Rot. Bonds3

About 3-[(5-chloro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

3-[(5-chloro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (PubChem CID 18090962) has the molecular formula C18H14ClNO3S and a molecular weight of 359.83 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
PubChem CID18090962
Molecular FormulaC18H14ClNO3S
Molecular Weight359.83 g/mol
Exact Mass359.04
IUPAC Name3-[(5-chloro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESCOc1ccc(Cl)cc1CN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C18H14ClNO3S/c1-23-16-9-8-14(19)10-13(16)11-20-15-6-2-4-12-5-3-7-17(18(12)15)24(20,21)22/h2-10H,11H2,1H3
InChIKeyXZIIITNJHKSTGU-UHFFFAOYSA-N
XLogP4.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(5-chloro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide with MolForge

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Related Compounds

3-[(5-fluoro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 8020802
(2R)-1-(2,4-dichlorophenoxy)-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propan-2-ol
CID 31564124
3-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 78789813
2-[(5-fluoro-2-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 8708928
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 26783572
dimethyl 5-amino-3-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]thiophene-2,4-dicarboxylate
CID 4784344
N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 136816633
(2R)-1-[(1S)-1-(4-chlorophenyl)ethoxy]-3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propan-2-ol
CID 31564262
3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 9138081
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(4-methoxyphenyl)acetamide
CID 1016562
methyl 3-[[2-(3-chlorophenyl)-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl]methyl]-4-methoxybenzoate
CID 18591391
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (CID 18090962) is 3-[(5-chloro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.
What is the SMILES notation for 3-[(5-chloro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The canonical SMILES for 3-[(5-chloro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is COc1ccc(Cl)cc1CN1c2cccc3cccc(c23)S1(=O)=O.
What is the InChIKey of 3-[(5-chloro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The InChIKey is XZIIITNJHKSTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3S/c1-23-16-9-8-14(19)10-13(16)11-20-15-6-2-4-12-5-3-7-17(18(12)15)24(20,21)22/h2-10H,11H2,1H3.
What are the key properties of 3-[(5-chloro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
3-[(5-chloro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide has a molecular weight of 359.83 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methoxyphenyl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is sourced from PubChem (CID 18090962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).