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

C18H24N4O5S — CID 163337174

IUPAC(1R,9S)-12-(3,4-dimethoxyphenyl)sulfonyl-4-(methoxymethyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene
SMILESCOCc1nnc2n1C[C@H]1CC[C@@H](C2)N1S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H24N4O5S/c1-25-11-18-20-19-17-8-12-4-5-13(10-21(17)18)22(12)28(23,24)14-6-7-15(26-2)16(9-14)27-3/h6-7,9,12-13H,4-5,8,10-11H2,1-3H3/t12-,13+/m0/s1
InChIKeyMEXIDLJJMAMPDK-QWHCGFSZSA-N
MW408.48 g/mol
LogP1.22
Rot. Bonds6

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

(1R,9S)-12-(3,4-dimethoxyphenyl)sulfonyl-4-(methoxymethyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene (PubChem CID 163337174) has the molecular formula C18H24N4O5S and a molecular weight of 408.48 g/mol. Its IUPAC name is (1R,9S)-12-(3,4-dimethoxyphenyl)sulfonyl-4-(methoxymethyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene.

Molecular Properties

Compound Name(1R,9S)-12-(3,4-dimethoxyphenyl)sulfonyl-4-(methoxymethyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene
PubChem CID163337174
Molecular FormulaC18H24N4O5S
Molecular Weight408.48 g/mol
Exact Mass408.15
IUPAC Name(1R,9S)-12-(3,4-dimethoxyphenyl)sulfonyl-4-(methoxymethyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene
SMILESCOCc1nnc2n1C[C@H]1CC[C@@H](C2)N1S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H24N4O5S/c1-25-11-18-20-19-17-8-12-4-5-13(10-21(17)18)22(12)28(23,24)14-6-7-15(26-2)16(9-14)27-3/h6-7,9,12-13H,4-5,8,10-11H2,1-3H3/t12-,13+/m0/s1
InChIKeyMEXIDLJJMAMPDK-QWHCGFSZSA-N
XLogP1.22
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-12-(3,4-dimethoxyphenyl)sulfonyl-4-(methoxymethyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene?
The IUPAC name of (1R,9S)-12-(3,4-dimethoxyphenyl)sulfonyl-4-(methoxymethyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene (CID 163337174) is (1R,9S)-12-(3,4-dimethoxyphenyl)sulfonyl-4-(methoxymethyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene.
What is the SMILES notation for (1R,9S)-12-(3,4-dimethoxyphenyl)sulfonyl-4-(methoxymethyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene?
The canonical SMILES for (1R,9S)-12-(3,4-dimethoxyphenyl)sulfonyl-4-(methoxymethyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene is COCc1nnc2n1C[C@H]1CC[C@@H](C2)N1S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of (1R,9S)-12-(3,4-dimethoxyphenyl)sulfonyl-4-(methoxymethyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene?
The InChIKey is MEXIDLJJMAMPDK-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H24N4O5S/c1-25-11-18-20-19-17-8-12-4-5-13(10-21(17)18)22(12)28(23,24)14-6-7-15(26-2)16(9-14)27-3/h6-7,9,12-13H,4-5,8,10-11H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of (1R,9S)-12-(3,4-dimethoxyphenyl)sulfonyl-4-(methoxymethyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene?
(1R,9S)-12-(3,4-dimethoxyphenyl)sulfonyl-4-(methoxymethyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene has a molecular weight of 408.48 g/mol, XLogP of 1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-12-(3,4-dimethoxyphenyl)sulfonyl-4-(methoxymethyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene is sourced from PubChem (CID 163337174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).