[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone

C27H25NO4S — CID 11167059

IUPAC[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3[C@H](C2)[C@@H](C(=O)c2ccccc2)[C@H]3C(=O)c2ccccc2)cc1
InChIInChI=1S/C27H25NO4S/c1-18-12-14-21(15-13-18)33(31,32)28-16-22-23(17-28)25(27(30)20-10-6-3-7-11-20)24(22)26(29)19-8-4-2-5-9-19/h2-15,22-25H,16-17H2,1H3/t22-,23+,24+,25-
InChIKeyHNQJIAXVNPOVMH-UCDDGIFISA-N
MW459.57 g/mol
LogP4.24
Rot. Bonds6

About [(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone

[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone (PubChem CID 11167059) has the molecular formula C27H25NO4S and a molecular weight of 459.57 g/mol. Its IUPAC name is [(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone
PubChem CID11167059
Molecular FormulaC27H25NO4S
Molecular Weight459.57 g/mol
Exact Mass459.15
IUPAC Name[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3[C@H](C2)[C@@H](C(=O)c2ccccc2)[C@H]3C(=O)c2ccccc2)cc1
InChIInChI=1S/C27H25NO4S/c1-18-12-14-21(15-13-18)33(31,32)28-16-22-23(17-28)25(27(30)20-10-6-3-7-11-20)24(22)26(29)19-8-4-2-5-9-19/h2-15,22-25H,16-17H2,1H3/t22-,23+,24+,25-
InChIKeyHNQJIAXVNPOVMH-UCDDGIFISA-N
XLogP4.24
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681735
[3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 86089964
[3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 134883970
[(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-yl]-phenylmethanone
CID 135019799
(2E)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1,2-diphenylethanone
CID 155930859
sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate
CID 140937929
(2Z)-2-[4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-2-phenylacetonitrile
CID 177431926
4-benzhydrylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 25147239
3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-amine
CID 21475417
(3R,5R)-3-chloro-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]piperidine
CID 51033124
3-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid
CID 6487028
(3R,4R)-1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)piperidin-4-ol
CID 177395494

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone?
The IUPAC name of [(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone (CID 11167059) is [(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone.
What is the SMILES notation for [(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone?
The canonical SMILES for [(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone is Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@H](C2)[C@@H](C(=O)c2ccccc2)[C@H]3C(=O)c2ccccc2)cc1.
What is the InChIKey of [(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone?
The InChIKey is HNQJIAXVNPOVMH-UCDDGIFISA-N. The full InChI is InChI=1S/C27H25NO4S/c1-18-12-14-21(15-13-18)33(31,32)28-16-22-23(17-28)25(27(30)20-10-6-3-7-11-20)24(22)26(29)19-8-4-2-5-9-19/h2-15,22-25H,16-17H2,1H3/t22-,23+,24+,25-.
What are the key properties of [(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone?
[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone has a molecular weight of 459.57 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone is sourced from PubChem (CID 11167059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).