(1R,9S)-12-benzylsulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene

C16H20N4O2S — CID 163336143

IUPAC(1R,9S)-12-benzylsulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene
SMILESCc1nnc2n1C[C@H]1CC[C@@H](C2)N1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H20N4O2S/c1-12-17-18-16-9-14-7-8-15(10-19(12)16)20(14)23(21,22)11-13-5-3-2-4-6-13/h2-6,14-15H,7-11H2,1H3/t14-,15+/m0/s1
InChIKeyQSMXFXSEGPBUEN-LSDHHAIUSA-N
MW332.43 g/mol
LogP1.51
Rot. Bonds3

About (1R,9S)-12-benzylsulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene

(1R,9S)-12-benzylsulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene (PubChem CID 163336143) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is (1R,9S)-12-benzylsulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene.

Molecular Properties

Compound Name(1R,9S)-12-benzylsulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene
PubChem CID163336143
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name(1R,9S)-12-benzylsulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene
SMILESCc1nnc2n1C[C@H]1CC[C@@H](C2)N1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H20N4O2S/c1-12-17-18-16-9-14-7-8-15(10-19(12)16)20(14)23(21,22)11-13-5-3-2-4-6-13/h2-6,14-15H,7-11H2,1H3/t14-,15+/m0/s1
InChIKeyQSMXFXSEGPBUEN-LSDHHAIUSA-N
XLogP1.51
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-12-benzylsulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene?
The IUPAC name of (1R,9S)-12-benzylsulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene (CID 163336143) is (1R,9S)-12-benzylsulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene.
What is the SMILES notation for (1R,9S)-12-benzylsulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene?
The canonical SMILES for (1R,9S)-12-benzylsulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene is Cc1nnc2n1C[C@H]1CC[C@@H](C2)N1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of (1R,9S)-12-benzylsulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene?
The InChIKey is QSMXFXSEGPBUEN-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-12-17-18-16-9-14-7-8-15(10-19(12)16)20(14)23(21,22)11-13-5-3-2-4-6-13/h2-6,14-15H,7-11H2,1H3/t14-,15+/m0/s1.
What are the key properties of (1R,9S)-12-benzylsulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene?
(1R,9S)-12-benzylsulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene has a molecular weight of 332.43 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-12-benzylsulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene is sourced from PubChem (CID 163336143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).