(1S,4S)-1-[[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C21H27NO5S — CID 100720030

IUPAC(1S,4S)-1-[[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CC[C@H](c3ccc4c(c3)OCO4)C1)C(=O)C2
InChIInChI=1S/C21H27NO5S/c1-20(2)16-5-7-21(20,19(23)10-16)12-28(24,25)22-8-6-15(11-22)14-3-4-17-18(9-14)27-13-26-17/h3-4,9,15-16H,5-8,10-13H2,1-2H3/t15-,16-,21+/m0/s1
InChIKeyXEBXRSPPEDHIFL-CKJXQJPGSA-N
MW405.52 g/mol
LogP2.93
Rot. Bonds4

About (1S,4S)-1-[[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

(1S,4S)-1-[[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 100720030) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is (1S,4S)-1-[[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4S)-1-[[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID100720030
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name(1S,4S)-1-[[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CC[C@H](c3ccc4c(c3)OCO4)C1)C(=O)C2
InChIInChI=1S/C21H27NO5S/c1-20(2)16-5-7-21(20,19(23)10-16)12-28(24,25)22-8-6-15(11-22)14-3-4-17-18(9-14)27-13-26-17/h3-4,9,15-16H,5-8,10-13H2,1-2H3/t15-,16-,21+/m0/s1
InChIKeyXEBXRSPPEDHIFL-CKJXQJPGSA-N
XLogP2.93
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,4S)-1-[[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[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

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1-[[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4S)-1-[[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 100720030) is (1S,4S)-1-[[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4S)-1-[[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4S)-1-[[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CC[C@H](c3ccc4c(c3)OCO4)C1)C(=O)C2.
What is the InChIKey of (1S,4S)-1-[[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is XEBXRSPPEDHIFL-CKJXQJPGSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-20(2)16-5-7-21(20,19(23)10-16)12-28(24,25)22-8-6-15(11-22)14-3-4-17-18(9-14)27-13-26-17/h3-4,9,15-16H,5-8,10-13H2,1-2H3/t15-,16-,21+/m0/s1.
What are the key properties of (1S,4S)-1-[[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1S,4S)-1-[[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 405.52 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-1-[[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 100720030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).