(1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-5-one

C14H17NO3S — CID 122233234

IUPAC(1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-5-one
SMILESCc1ccc(S(=O)(=O)N2CC(=O)[C@H]3C[C@@]3(C)C2)cc1
InChIInChI=1S/C14H17NO3S/c1-10-3-5-11(6-4-10)19(17,18)15-8-13(16)12-7-14(12,2)9-15/h3-6,12H,7-9H2,1-2H3/t12-,14+/m1/s1
InChIKeyJHDNBQLUCICSLB-OCCSQVGLSA-N
MW279.36 g/mol
LogP1.59
Rot. Bonds2

About (1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-5-one

(1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-5-one (PubChem CID 122233234) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is (1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-5-one.

Molecular Properties

Compound Name(1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-5-one
PubChem CID122233234
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name(1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-5-one
SMILESCc1ccc(S(=O)(=O)N2CC(=O)[C@H]3C[C@@]3(C)C2)cc1
InChIInChI=1S/C14H17NO3S/c1-10-3-5-11(6-4-10)19(17,18)15-8-13(16)12-7-14(12,2)9-15/h3-6,12H,7-9H2,1-2H3/t12-,14+/m1/s1
InChIKeyJHDNBQLUCICSLB-OCCSQVGLSA-N
XLogP1.59
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane
CID 143616504
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one
CID 21310580
5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 52950936
(4Z)-4-ethylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde
CID 132506821
(4S)-4-hydroxy-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-one
CID 101404102
(1R,5S)-5-methyl-3-(4-methylphenyl)sulfonyl-6-oxa-3,7-diazabicyclo[3.2.1]octane
CID 11492900
(2R,3S)-2,5,5-trimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 15418142
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
3-methyl-4-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102578903
5-ethoxy-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 135054158
5,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrole
CID 101471603

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-5-one?
The IUPAC name of (1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-5-one (CID 122233234) is (1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-5-one.
What is the SMILES notation for (1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-5-one?
The canonical SMILES for (1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-5-one is Cc1ccc(S(=O)(=O)N2CC(=O)[C@H]3C[C@@]3(C)C2)cc1.
What is the InChIKey of (1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-5-one?
The InChIKey is JHDNBQLUCICSLB-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-10-3-5-11(6-4-10)19(17,18)15-8-13(16)12-7-14(12,2)9-15/h3-6,12H,7-9H2,1-2H3/t12-,14+/m1/s1.
What are the key properties of (1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-5-one?
(1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-5-one has a molecular weight of 279.36 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-5-one is sourced from PubChem (CID 122233234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).