(1S,8R)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene

C15H16ClN3O2S — CID 15951518

IUPAC(1S,8R)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
SMILESO=S(=O)(c1ccc(Cl)cc1)N1[C@@H]2CCC[C@H]1c1cn[nH]c1C2
InChIInChI=1S/C15H16ClN3O2S/c16-10-4-6-12(7-5-10)22(20,21)19-11-2-1-3-15(19)13-9-17-18-14(13)8-11/h4-7,9,11,15H,1-3,8H2,(H,17,18)/t11-,15+/m1/s1
InChIKeyKRMWCISIWFTDOJ-ABAIWWIYSA-N
MW337.83 g/mol
LogP2.90
Rot. Bonds2

About (1S,8R)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene

(1S,8R)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (PubChem CID 15951518) has the molecular formula C15H16ClN3O2S and a molecular weight of 337.83 g/mol. Its IUPAC name is (1S,8R)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene.

Molecular Properties

Compound Name(1S,8R)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
PubChem CID15951518
Molecular FormulaC15H16ClN3O2S
Molecular Weight337.83 g/mol
Exact Mass337.07
IUPAC Name(1S,8R)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
SMILESO=S(=O)(c1ccc(Cl)cc1)N1[C@@H]2CCC[C@H]1c1cn[nH]c1C2
InChIInChI=1S/C15H16ClN3O2S/c16-10-4-6-12(7-5-10)22(20,21)19-11-2-1-3-15(19)13-9-17-18-14(13)8-11/h4-7,9,11,15H,1-3,8H2,(H,17,18)/t11-,15+/m1/s1
InChIKeyKRMWCISIWFTDOJ-ABAIWWIYSA-N
XLogP2.90
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 45487093
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CID 45487146
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Frequently Asked Questions

What is the IUPAC name of (1S,8R)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The IUPAC name of (1S,8R)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (CID 15951518) is (1S,8R)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene.
What is the SMILES notation for (1S,8R)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The canonical SMILES for (1S,8R)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is O=S(=O)(c1ccc(Cl)cc1)N1[C@@H]2CCC[C@H]1c1cn[nH]c1C2.
What is the InChIKey of (1S,8R)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The InChIKey is KRMWCISIWFTDOJ-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H16ClN3O2S/c16-10-4-6-12(7-5-10)22(20,21)19-11-2-1-3-15(19)13-9-17-18-14(13)8-11/h4-7,9,11,15H,1-3,8H2,(H,17,18)/t11-,15+/m1/s1.
What are the key properties of (1S,8R)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
(1S,8R)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene has a molecular weight of 337.83 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is sourced from PubChem (CID 15951518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).