(1R,9S)-12-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene

C18H22N4O2S — CID 163336127

IUPAC(1R,9S)-12-(2,3-dihydro-1H-inden-5-ylsulfonyl)-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)c1ccc2c(c1)CCC2
InChIInChI=1S/C18H22N4O2S/c1-12-19-20-18-10-15-6-7-16(11-21(12)18)22(15)25(23,24)17-8-5-13-3-2-4-14(13)9-17/h5,8-9,15-16H,2-4,6-7,10-11H2,1H3/t15-,16+/m0/s1
InChIKeyAHDSIMHOTDACIV-JKSUJKDBSA-N
MW358.47 g/mol
LogP1.85
Rot. Bonds2

About (1R,9S)-12-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene

(1R,9S)-12-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene (PubChem CID 163336127) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is (1R,9S)-12-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene.

Molecular Properties

Compound Name(1R,9S)-12-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene
PubChem CID163336127
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name(1R,9S)-12-(2,3-dihydro-1H-inden-5-ylsulfonyl)-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)c1ccc2c(c1)CCC2
InChIInChI=1S/C18H22N4O2S/c1-12-19-20-18-10-15-6-7-16(11-21(12)18)22(15)25(23,24)17-8-5-13-3-2-4-14(13)9-17/h5,8-9,15-16H,2-4,6-7,10-11H2,1H3/t15-,16+/m0/s1
InChIKeyAHDSIMHOTDACIV-JKSUJKDBSA-N
XLogP1.85
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,9S)-12-(4-fluoro-3-methylphenyl)sulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene
CID 163337135
(1R,9S)-12-benzylsulfonyl-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene
CID 163336143
3-chloro-8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octane
CID 63762795
(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
9-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 120719704
2-(2,3-dihydro-1H-inden-5-ylsulfonyl)-5-ethyl-2,5-diazabicyclo[2.2.2]octane
CID 58677837
(3R)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidin-3-amine
CID 115301718
(1R,5R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 99883991
(3R)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidin-3-amine;hydrochloride
CID 119962436
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylpyrrolidin-3-amine
CID 115300298
7-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 91956675
N-[8-(2,3-dihydro-1H-inden-5-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide
CID 156610189

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-12-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene?
The IUPAC name of (1R,9S)-12-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene (CID 163336127) is (1R,9S)-12-(2,3-dihydro-1H-inden-5-ylsulfonyl)-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-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene?
The canonical SMILES for (1R,9S)-12-(2,3-dihydro-1H-inden-5-ylsulfonyl)-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)c1ccc2c(c1)CCC2.
What is the InChIKey of (1R,9S)-12-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene?
The InChIKey is AHDSIMHOTDACIV-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-12-19-20-18-10-15-6-7-16(11-21(12)18)22(15)25(23,24)17-8-5-13-3-2-4-14(13)9-17/h5,8-9,15-16H,2-4,6-7,10-11H2,1H3/t15-,16+/m0/s1.
What are the key properties of (1R,9S)-12-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene?
(1R,9S)-12-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene has a molecular weight of 358.47 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-12-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene is sourced from PubChem (CID 163336127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).