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

C17H22N4O3S — CID 163337030

IUPAC(1R,9S)-4-ethyl-12-(3-methoxyphenyl)sulfonyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene
SMILESCCc1nnc2n1C[C@H]1CC[C@@H](C2)N1S(=O)(=O)c1cccc(OC)c1
InChIInChI=1S/C17H22N4O3S/c1-3-16-18-19-17-9-12-7-8-13(11-20(16)17)21(12)25(22,23)15-6-4-5-14(10-15)24-2/h4-6,10,12-13H,3,7-9,11H2,1-2H3/t12-,13+/m0/s1
InChIKeyOKMNCSVDNXWMNL-QWHCGFSZSA-N
MW362.46 g/mol
LogP1.63
Rot. Bonds4

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

(1R,9S)-4-ethyl-12-(3-methoxyphenyl)sulfonyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene (PubChem CID 163337030) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is (1R,9S)-4-ethyl-12-(3-methoxyphenyl)sulfonyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene.

Molecular Properties

Compound Name(1R,9S)-4-ethyl-12-(3-methoxyphenyl)sulfonyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene
PubChem CID163337030
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name(1R,9S)-4-ethyl-12-(3-methoxyphenyl)sulfonyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene
SMILESCCc1nnc2n1C[C@H]1CC[C@@H](C2)N1S(=O)(=O)c1cccc(OC)c1
InChIInChI=1S/C17H22N4O3S/c1-3-16-18-19-17-9-12-7-8-13(11-20(16)17)21(12)25(22,23)15-6-4-5-14(10-15)24-2/h4-6,10,12-13H,3,7-9,11H2,1-2H3/t12-,13+/m0/s1
InChIKeyOKMNCSVDNXWMNL-QWHCGFSZSA-N
XLogP1.63
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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
1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone
CID 163337565
(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
[8-(3-methoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone
CID 147342201
(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
(3R)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-ol
CID 81258608
4-[3-(2-methoxyethyl)-1,2,4-triazol-4-yl]-1-(3-methoxyphenyl)sulfonylpiperidine
CID 91905002
3-(methoxymethyl)-1-(3-methoxyphenyl)sulfonylpiperidine
CID 121092334
1-(3-methoxyphenyl)sulfonyl-3-(2H-tetrazol-5-yl)piperidine
CID 91909491
4-cyclopropylidene-1-(3-methoxyphenyl)sulfonylpiperidine
CID 121187194
N-[[(3S)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211982
N-[[(3R)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211401

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-4-ethyl-12-(3-methoxyphenyl)sulfonyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene?
The IUPAC name of (1R,9S)-4-ethyl-12-(3-methoxyphenyl)sulfonyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene (CID 163337030) is (1R,9S)-4-ethyl-12-(3-methoxyphenyl)sulfonyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene.
What is the SMILES notation for (1R,9S)-4-ethyl-12-(3-methoxyphenyl)sulfonyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene?
The canonical SMILES for (1R,9S)-4-ethyl-12-(3-methoxyphenyl)sulfonyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene is CCc1nnc2n1C[C@H]1CC[C@@H](C2)N1S(=O)(=O)c1cccc(OC)c1.
What is the InChIKey of (1R,9S)-4-ethyl-12-(3-methoxyphenyl)sulfonyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene?
The InChIKey is OKMNCSVDNXWMNL-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-3-16-18-19-17-9-12-7-8-13(11-20(16)17)21(12)25(22,23)15-6-4-5-14(10-15)24-2/h4-6,10,12-13H,3,7-9,11H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (1R,9S)-4-ethyl-12-(3-methoxyphenyl)sulfonyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene?
(1R,9S)-4-ethyl-12-(3-methoxyphenyl)sulfonyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene has a molecular weight of 362.46 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-4-ethyl-12-(3-methoxyphenyl)sulfonyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene is sourced from PubChem (CID 163337030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).