4-[12-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine

C18H23ClN6O3S — CID 110212972

IUPAC4-[12-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1C2CCC1c1cnc(N3CCOCC3)nc1C2
InChIInChI=1S/C18H23ClN6O3S/c1-11-16(17(19)23(2)22-11)29(26,27)25-12-3-4-15(25)13-10-20-18(21-14(13)9-12)24-5-7-28-8-6-24/h10,12,15H,3-9H2,1-2H3
InChIKeyAWKACRPYMYATAW-UHFFFAOYSA-N
MW438.94 g/mol
LogP1.46
Rot. Bonds3

About 4-[12-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine

4-[12-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine (PubChem CID 110212972) has the molecular formula C18H23ClN6O3S and a molecular weight of 438.94 g/mol. Its IUPAC name is 4-[12-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine.

Molecular Properties

Compound Name4-[12-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine
PubChem CID110212972
Molecular FormulaC18H23ClN6O3S
Molecular Weight438.94 g/mol
Exact Mass438.12
IUPAC Name4-[12-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1C2CCC1c1cnc(N3CCOCC3)nc1C2
InChIInChI=1S/C18H23ClN6O3S/c1-11-16(17(19)23(2)22-11)29(26,27)25-12-3-4-15(25)13-10-20-18(21-14(13)9-12)24-5-7-28-8-6-24/h10,12,15H,3-9H2,1-2H3
InChIKeyAWKACRPYMYATAW-UHFFFAOYSA-N
XLogP1.46
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[12-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[12-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine?
The IUPAC name of 4-[12-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine (CID 110212972) is 4-[12-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine.
What is the SMILES notation for 4-[12-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine?
The canonical SMILES for 4-[12-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine is Cc1nn(C)c(Cl)c1S(=O)(=O)N1C2CCC1c1cnc(N3CCOCC3)nc1C2.
What is the InChIKey of 4-[12-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine?
The InChIKey is AWKACRPYMYATAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN6O3S/c1-11-16(17(19)23(2)22-11)29(26,27)25-12-3-4-15(25)13-10-20-18(21-14(13)9-12)24-5-7-28-8-6-24/h10,12,15H,3-9H2,1-2H3.
What are the key properties of 4-[12-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine?
4-[12-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine has a molecular weight of 438.94 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine is sourced from PubChem (CID 110212972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).