(1R,5S)-6-methyl-3-(4-phenylphenyl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one

C20H22N2O3S — CID 133133931

IUPAC(1R,5S)-6-methyl-3-(4-phenylphenyl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCN1C(=O)[C@@H]2CC[C@H]1CN(S(=O)(=O)c1ccc(-c3ccccc3)cc1)C2
InChIInChI=1S/C20H22N2O3S/c1-21-18-10-7-17(20(21)23)13-22(14-18)26(24,25)19-11-8-16(9-12-19)15-5-3-2-4-6-15/h2-6,8-9,11-12,17-18H,7,10,13-14H2,1H3/t17-,18+/m1/s1
InChIKeySRPGMAAUTJXFHD-MSOLQXFVSA-N
MW370.47 g/mol
LogP2.59
Rot. Bonds3

About (1R,5S)-6-methyl-3-(4-phenylphenyl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-methyl-3-(4-phenylphenyl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133133931) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is (1R,5S)-6-methyl-3-(4-phenylphenyl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-6-methyl-3-(4-phenylphenyl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133133931
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name(1R,5S)-6-methyl-3-(4-phenylphenyl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCN1C(=O)[C@@H]2CC[C@H]1CN(S(=O)(=O)c1ccc(-c3ccccc3)cc1)C2
InChIInChI=1S/C20H22N2O3S/c1-21-18-10-7-17(20(21)23)13-22(14-18)26(24,25)19-11-8-16(9-12-19)15-5-3-2-4-6-15/h2-6,8-9,11-12,17-18H,7,10,13-14H2,1H3/t17-,18+/m1/s1
InChIKeySRPGMAAUTJXFHD-MSOLQXFVSA-N
XLogP2.59
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,5S)-6-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133125422
(3R,5R)-3,5-dimethyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 902590
2,6-dimethyl-4-(4-phenylphenyl)sulfonylmorpholine
CID 3274124
(3S)-3-methyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 40714493
(4aR,8aS)-1-methyl-7-(4-phenylphenyl)sulfonyl-4,4a,5,6,8,8a-hexahydropyrido[3,4-d][1,3]oxazin-2-one
CID 155901554
1-(4-phenylphenyl)sulfonylpyrrolidine-3-thiol
CID 18440981
(1R,5S)-6-methyl-3-(2-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133122074
(4S,9aR)-4-cyclopropyl-8-(4-phenylphenyl)sulfonyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 155918414
2-[1-[4-(3-methylphenyl)phenyl]sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 86265427
2-(4-methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
7-(benzenesulfonyl)-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 162792955
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-phenyl-1,2,4-oxadiazole
CID 46350393

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-methyl-3-(4-phenylphenyl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-6-methyl-3-(4-phenylphenyl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133133931) is (1R,5S)-6-methyl-3-(4-phenylphenyl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-6-methyl-3-(4-phenylphenyl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-6-methyl-3-(4-phenylphenyl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one is CN1C(=O)[C@@H]2CC[C@H]1CN(S(=O)(=O)c1ccc(-c3ccccc3)cc1)C2.
What is the InChIKey of (1R,5S)-6-methyl-3-(4-phenylphenyl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is SRPGMAAUTJXFHD-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-21-18-10-7-17(20(21)23)13-22(14-18)26(24,25)19-11-8-16(9-12-19)15-5-3-2-4-6-15/h2-6,8-9,11-12,17-18H,7,10,13-14H2,1H3/t17-,18+/m1/s1.
What are the key properties of (1R,5S)-6-methyl-3-(4-phenylphenyl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-methyl-3-(4-phenylphenyl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 370.47 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-methyl-3-(4-phenylphenyl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133133931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).