12-(4-chlorophenyl)sulfonyl-4-methyl-4,5,12-triazatricyclo[6.3.1.02,6]dodec-2(6)-en-3-one

C16H18ClN3O3S — CID 66842425

IUPAC12-(4-chlorophenyl)sulfonyl-4-methyl-4,5,12-triazatricyclo[6.3.1.02,6]dodec-2(6)-en-3-one
SMILESCn1[nH]c2c(c1=O)C1CCCC(C2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN3O3S/c1-19-16(21)15-13(18-19)9-11-3-2-4-14(15)20(11)24(22,23)12-7-5-10(17)6-8-12/h5-8,11,14,18H,2-4,9H2,1H3
InChIKeyOZFXJYORTJMWAO-UHFFFAOYSA-N
MW367.86 g/mol
LogP2.21
Rot. Bonds2

About 12-(4-chlorophenyl)sulfonyl-4-methyl-4,5,12-triazatricyclo[6.3.1.02,6]dodec-2(6)-en-3-one

12-(4-chlorophenyl)sulfonyl-4-methyl-4,5,12-triazatricyclo[6.3.1.02,6]dodec-2(6)-en-3-one (PubChem CID 66842425) has the molecular formula C16H18ClN3O3S and a molecular weight of 367.86 g/mol. Its IUPAC name is 12-(4-chlorophenyl)sulfonyl-4-methyl-4,5,12-triazatricyclo[6.3.1.02,6]dodec-2(6)-en-3-one.

Molecular Properties

Compound Name12-(4-chlorophenyl)sulfonyl-4-methyl-4,5,12-triazatricyclo[6.3.1.02,6]dodec-2(6)-en-3-one
PubChem CID66842425
Molecular FormulaC16H18ClN3O3S
Molecular Weight367.86 g/mol
Exact Mass367.08
IUPAC Name12-(4-chlorophenyl)sulfonyl-4-methyl-4,5,12-triazatricyclo[6.3.1.02,6]dodec-2(6)-en-3-one
SMILESCn1[nH]c2c(c1=O)C1CCCC(C2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN3O3S/c1-19-16(21)15-13(18-19)9-11-3-2-4-14(15)20(11)24(22,23)12-7-5-10(17)6-8-12/h5-8,11,14,18H,2-4,9H2,1H3
InChIKeyOZFXJYORTJMWAO-UHFFFAOYSA-N
XLogP2.21
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
2-acetyl-9-(4-chlorophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-one
CID 59679471
9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane;9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane-2,4-dione
CID 162032381
16-(4-chlorophenyl)sulfonyl-4,8,9,16-tetrazatetracyclo[10.3.1.02,10.05,9]hexadeca-2(10),3,5,7-tetraene
CID 59679490
8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 161172745
(2S,6R)-1-(4-chlorophenyl)sulfonyl-2,6-diethylpiperidin-4-one
CID 59342378
12-(4-chlorophenyl)sulfonyl-10-prop-1-ynyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 45487093
12-(4-chlorophenyl)sulfonyl-10-(1-methyltriazol-4-yl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 67308143
8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 147806045
(6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
CID 59679491
(2R)-2-(4-chlorophenyl)-1-(4-ethylphenyl)sulfonylpyrrolidine
CID 51856609
3-(benzenesulfonyl)-8-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 90591648

Frequently Asked Questions

What is the IUPAC name of 12-(4-chlorophenyl)sulfonyl-4-methyl-4,5,12-triazatricyclo[6.3.1.02,6]dodec-2(6)-en-3-one?
The IUPAC name of 12-(4-chlorophenyl)sulfonyl-4-methyl-4,5,12-triazatricyclo[6.3.1.02,6]dodec-2(6)-en-3-one (CID 66842425) is 12-(4-chlorophenyl)sulfonyl-4-methyl-4,5,12-triazatricyclo[6.3.1.02,6]dodec-2(6)-en-3-one.
What is the SMILES notation for 12-(4-chlorophenyl)sulfonyl-4-methyl-4,5,12-triazatricyclo[6.3.1.02,6]dodec-2(6)-en-3-one?
The canonical SMILES for 12-(4-chlorophenyl)sulfonyl-4-methyl-4,5,12-triazatricyclo[6.3.1.02,6]dodec-2(6)-en-3-one is Cn1[nH]c2c(c1=O)C1CCCC(C2)N1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 12-(4-chlorophenyl)sulfonyl-4-methyl-4,5,12-triazatricyclo[6.3.1.02,6]dodec-2(6)-en-3-one?
The InChIKey is OZFXJYORTJMWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3S/c1-19-16(21)15-13(18-19)9-11-3-2-4-14(15)20(11)24(22,23)12-7-5-10(17)6-8-12/h5-8,11,14,18H,2-4,9H2,1H3.
What are the key properties of 12-(4-chlorophenyl)sulfonyl-4-methyl-4,5,12-triazatricyclo[6.3.1.02,6]dodec-2(6)-en-3-one?
12-(4-chlorophenyl)sulfonyl-4-methyl-4,5,12-triazatricyclo[6.3.1.02,6]dodec-2(6)-en-3-one has a molecular weight of 367.86 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-chlorophenyl)sulfonyl-4-methyl-4,5,12-triazatricyclo[6.3.1.02,6]dodec-2(6)-en-3-one is sourced from PubChem (CID 66842425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).