methyl 12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-1-carboxylate

C17H18ClN3O4S — CID 66842572

IUPACmethyl 12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-1-carboxylate
SMILESCOC(=O)C12CCCC(Cc3[nH]ncc31)N2S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3O4S/c1-25-16(22)17-8-2-3-12(9-15-14(17)10-19-20-15)21(17)26(23,24)13-6-4-11(18)5-7-13/h4-7,10,12H,2-3,8-9H2,1H3,(H,19,20)
InChIKeyREWOPXBIPLHPAM-UHFFFAOYSA-N
MW395.87 g/mol
LogP2.23
Rot. Bonds3

About methyl 12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-1-carboxylate

methyl 12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-1-carboxylate (PubChem CID 66842572) has the molecular formula C17H18ClN3O4S and a molecular weight of 395.87 g/mol. Its IUPAC name is methyl 12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-1-carboxylate
PubChem CID66842572
Molecular FormulaC17H18ClN3O4S
Molecular Weight395.87 g/mol
Exact Mass395.07
IUPAC Namemethyl 12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-1-carboxylate
SMILESCOC(=O)C12CCCC(Cc3[nH]ncc31)N2S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3O4S/c1-25-16(22)17-8-2-3-12(9-15-14(17)10-19-20-15)21(17)26(23,24)13-6-4-11(18)5-7-13/h4-7,10,12H,2-3,8-9H2,1H3,(H,19,20)
InChIKeyREWOPXBIPLHPAM-UHFFFAOYSA-N
XLogP2.23
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-1-carboxylate with MolForge

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Related Compounds

(1S,8R)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 15951518
ethyl (6R)-5-(4-chlorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-6-carboxylate
CID 59342366
ethyl (6S)-5-(4-chlorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-6-carboxylate
CID 59342363
methyl 1-(4-chlorophenyl)sulfonylcyclopentane-1-carboxylate
CID 52542659
5-[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide
CID 110088094
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
2-(4-chlorophenyl)sulfonyl-5-methylsulfanyl-2,6,7-triazatetracyclo[8.3.0.01,3.04,8]trideca-4(8),5-diene
CID 59381703
5-(4-chlorophenyl)sulfonyl-7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 167782497
12-(4-chlorophenyl)sulfonyl-10-prop-1-ynyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 45487093
5-(4-chlorophenyl)sulfonyl-4,6-bis(2,2-difluoroethenyl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 16730167
5-(4-chlorophenyl)sulfonyl-4-methyl-1,4,5a,6,7,8,9,9a-octahydropyrazolo[4,5-c]quinoline
CID 24864707
2-acetyl-9-(4-chlorophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-one
CID 59679471

Frequently Asked Questions

What is the IUPAC name of methyl 12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-1-carboxylate?
The IUPAC name of methyl 12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-1-carboxylate (CID 66842572) is methyl 12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-1-carboxylate.
What is the SMILES notation for methyl 12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-1-carboxylate?
The canonical SMILES for methyl 12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-1-carboxylate is COC(=O)C12CCCC(Cc3[nH]ncc31)N2S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-1-carboxylate?
The InChIKey is REWOPXBIPLHPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4S/c1-25-16(22)17-8-2-3-12(9-15-14(17)10-19-20-15)21(17)26(23,24)13-6-4-11(18)5-7-13/h4-7,10,12H,2-3,8-9H2,1H3,(H,19,20).
What are the key properties of methyl 12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-1-carboxylate?
methyl 12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-1-carboxylate has a molecular weight of 395.87 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-1-carboxylate is sourced from PubChem (CID 66842572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).