12-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

C20H20ClFN4O2S2 — CID 46817485

IUPAC12-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESCc1nc(N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C20H20ClFN4O2S2/c1-12-23-19(18-14-3-2-4-17(14)29-20(18)24-12)25-7-9-26(10-8-25)30(27,28)13-5-6-16(22)15(21)11-13/h5-6,11H,2-4,7-10H2,1H3
InChIKeySNXMOMAQCMSSNT-UHFFFAOYSA-N
MW466.99 g/mol
LogP3.79
Rot. Bonds3

About 12-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

12-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (PubChem CID 46817485) has the molecular formula C20H20ClFN4O2S2 and a molecular weight of 466.99 g/mol. Its IUPAC name is 12-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.

Molecular Properties

Compound Name12-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
PubChem CID46817485
Molecular FormulaC20H20ClFN4O2S2
Molecular Weight466.99 g/mol
Exact Mass466.07
IUPAC Name12-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESCc1nc(N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C20H20ClFN4O2S2/c1-12-23-19(18-14-3-2-4-17(14)29-20(18)24-12)25-7-9-26(10-8-25)30(27,28)13-5-6-16(22)15(21)11-13/h5-6,11H,2-4,7-10H2,1H3
InChIKeySNXMOMAQCMSSNT-UHFFFAOYSA-N
XLogP3.79
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene with MolForge

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Related Compounds

4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 1234983
4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2132522
10-methyl-12-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 55347003
10-methyl-12-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 18777439
12-[4-(3,4-dichlorophenyl)piperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 982701
[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 1434984
4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 1323640
12-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 35477883
12-[4-(2-fluorophenyl)piperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 1068766
2-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 36657321
4-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 3193028
2-methyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 700882

Frequently Asked Questions

What is the IUPAC name of 12-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The IUPAC name of 12-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (CID 46817485) is 12-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.
What is the SMILES notation for 12-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The canonical SMILES for 12-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is Cc1nc(N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c2c3c(sc2n1)CCC3.
What is the InChIKey of 12-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The InChIKey is SNXMOMAQCMSSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2S2/c1-12-23-19(18-14-3-2-4-17(14)29-20(18)24-12)25-7-9-26(10-8-25)30(27,28)13-5-6-16(22)15(21)11-13/h5-6,11H,2-4,7-10H2,1H3.
What are the key properties of 12-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
12-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene has a molecular weight of 466.99 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is sourced from PubChem (CID 46817485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).