ethyl 12-[(4-chlorophenyl)sulfonylmethyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-10-carboxylate

C19H22ClN3O4S — CID 90743546

IUPACethyl 12-[(4-chlorophenyl)sulfonylmethyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-10-carboxylate
SMILESCCOC(=O)C1CC2Cc3[nH]ncc3C(C1)N2CS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN3O4S/c1-2-27-19(24)12-7-14-9-17-16(10-21-22-17)18(8-12)23(14)11-28(25,26)15-5-3-13(20)4-6-15/h3-6,10,12,14,18H,2,7-9,11H2,1H3,(H,21,22)
InChIKeyHEVZAJGQDWWRJP-UHFFFAOYSA-N
MW423.92 g/mol
LogP2.74
Rot. Bonds5

About ethyl 12-[(4-chlorophenyl)sulfonylmethyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-10-carboxylate

ethyl 12-[(4-chlorophenyl)sulfonylmethyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-10-carboxylate (PubChem CID 90743546) has the molecular formula C19H22ClN3O4S and a molecular weight of 423.92 g/mol. Its IUPAC name is ethyl 12-[(4-chlorophenyl)sulfonylmethyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-10-carboxylate.

Molecular Properties

Compound Nameethyl 12-[(4-chlorophenyl)sulfonylmethyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-10-carboxylate
PubChem CID90743546
Molecular FormulaC19H22ClN3O4S
Molecular Weight423.92 g/mol
Exact Mass423.10
IUPAC Nameethyl 12-[(4-chlorophenyl)sulfonylmethyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-10-carboxylate
SMILESCCOC(=O)C1CC2Cc3[nH]ncc3C(C1)N2CS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN3O4S/c1-2-27-19(24)12-7-14-9-17-16(10-21-22-17)18(8-12)23(14)11-28(25,26)15-5-3-13(20)4-6-15/h3-6,10,12,14,18H,2,7-9,11H2,1H3,(H,21,22)
InChIKeyHEVZAJGQDWWRJP-UHFFFAOYSA-N
XLogP2.74
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 12-[(4-chlorophenyl)sulfonylmethyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-10-carboxylate with MolForge

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Related Compounds

CID 159274649
CID 159274649
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
(1S,8R)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 15951518
6-(4-chlorophenyl)-5-(4-chlorophenyl)sulfonyl-4-ethyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 16730481
ethyl (3R)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate
CID 41244131
5-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-3-methyl-1,2,4-oxadiazole
CID 56658872
4-(4-chlorophenyl)-6-ethyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylic acid
CID 90914429
ethyl (5S)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
CID 86330706
ethyl 1-(4-chlorophenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate
CID 59342383
ethyl 9-(2-ethoxy-2-oxoethyl)-7-oxo-9-azabicyclo[3.3.1]nonane-3-carboxylate;4-(trifluoromethyl)benzenesulfonic acid
CID 11511986
ethyl 1-[(6-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxylate
CID 822460

Frequently Asked Questions

What is the IUPAC name of ethyl 12-[(4-chlorophenyl)sulfonylmethyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-10-carboxylate?
The IUPAC name of ethyl 12-[(4-chlorophenyl)sulfonylmethyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-10-carboxylate (CID 90743546) is ethyl 12-[(4-chlorophenyl)sulfonylmethyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-10-carboxylate.
What is the SMILES notation for ethyl 12-[(4-chlorophenyl)sulfonylmethyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-10-carboxylate?
The canonical SMILES for ethyl 12-[(4-chlorophenyl)sulfonylmethyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-10-carboxylate is CCOC(=O)C1CC2Cc3[nH]ncc3C(C1)N2CS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 12-[(4-chlorophenyl)sulfonylmethyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-10-carboxylate?
The InChIKey is HEVZAJGQDWWRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4S/c1-2-27-19(24)12-7-14-9-17-16(10-21-22-17)18(8-12)23(14)11-28(25,26)15-5-3-13(20)4-6-15/h3-6,10,12,14,18H,2,7-9,11H2,1H3,(H,21,22).
What are the key properties of ethyl 12-[(4-chlorophenyl)sulfonylmethyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-10-carboxylate?
ethyl 12-[(4-chlorophenyl)sulfonylmethyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-10-carboxylate has a molecular weight of 423.92 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-[(4-chlorophenyl)sulfonylmethyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-10-carboxylate is sourced from PubChem (CID 90743546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).