(1S,4S)-7,7-dimethyl-1-[[(2S)-2-phenylmorpholin-4-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one

C20H27NO4S — CID 100834456

IUPAC(1S,4S)-7,7-dimethyl-1-[[(2S)-2-phenylmorpholin-4-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCO[C@@H](c3ccccc3)C1)C(=O)C2
InChIInChI=1S/C20H27NO4S/c1-19(2)16-8-9-20(19,18(22)12-16)14-26(23,24)21-10-11-25-17(13-21)15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3/t16-,17+,20+/m0/s1
InChIKeyRUJGVUJHZSTQSP-SQGPQFPESA-N
MW377.51 g/mol
LogP2.79
Rot. Bonds4

About (1S,4S)-7,7-dimethyl-1-[[(2S)-2-phenylmorpholin-4-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one

(1S,4S)-7,7-dimethyl-1-[[(2S)-2-phenylmorpholin-4-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 100834456) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is (1S,4S)-7,7-dimethyl-1-[[(2S)-2-phenylmorpholin-4-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4S)-7,7-dimethyl-1-[[(2S)-2-phenylmorpholin-4-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
PubChem CID100834456
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC Name(1S,4S)-7,7-dimethyl-1-[[(2S)-2-phenylmorpholin-4-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCO[C@@H](c3ccccc3)C1)C(=O)C2
InChIInChI=1S/C20H27NO4S/c1-19(2)16-8-9-20(19,18(22)12-16)14-26(23,24)21-10-11-25-17(13-21)15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3/t16-,17+,20+/m0/s1
InChIKeyRUJGVUJHZSTQSP-SQGPQFPESA-N
XLogP2.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,4S)-7,7-dimethyl-1-[[(2S)-2-phenylmorpholin-4-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,4S)-1-[[(2S)-2-(4-fluorophenyl)morpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 100849714
(1S,4R)-7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 859959
7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 3149640
(1R,4S)-1-[[(2R)-2-[(1R)-1-aminoethyl]morpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 100910376
7,7-dimethyl-1-[(2-phenylazetidin-1-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 51121904
(4S)-1-[[4-(2-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 25090971
(1R,4S)-1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 100871183
7,7-dimethyl-1-[[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 121150254
(1S,4S)-1-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 23351881
(1S,4R)-7,7-dimethyl-1-[[3-phenyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 44570598
(1S,4S)-1-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 124727571
(1S,4R)-7,7-dimethyl-1-[(3-phenylspiro[indene-1,4'-piperidine]-1'-yl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 10050626

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-7,7-dimethyl-1-[[(2S)-2-phenylmorpholin-4-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4S)-7,7-dimethyl-1-[[(2S)-2-phenylmorpholin-4-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (CID 100834456) is (1S,4S)-7,7-dimethyl-1-[[(2S)-2-phenylmorpholin-4-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4S)-7,7-dimethyl-1-[[(2S)-2-phenylmorpholin-4-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4S)-7,7-dimethyl-1-[[(2S)-2-phenylmorpholin-4-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCO[C@@H](c3ccccc3)C1)C(=O)C2.
What is the InChIKey of (1S,4S)-7,7-dimethyl-1-[[(2S)-2-phenylmorpholin-4-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is RUJGVUJHZSTQSP-SQGPQFPESA-N. The full InChI is InChI=1S/C20H27NO4S/c1-19(2)16-8-9-20(19,18(22)12-16)14-26(23,24)21-10-11-25-17(13-21)15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3/t16-,17+,20+/m0/s1.
What are the key properties of (1S,4S)-7,7-dimethyl-1-[[(2S)-2-phenylmorpholin-4-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
(1S,4S)-7,7-dimethyl-1-[[(2S)-2-phenylmorpholin-4-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 377.51 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-7,7-dimethyl-1-[[(2S)-2-phenylmorpholin-4-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 100834456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).