1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one

C21H23NO5S — CID 3080404

IUPAC1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
SMILESCC1(C)Oc2ccc(S(=O)(=O)c3ccccc3)cc2[C@H](N2CCCC2=O)[C@H]1O
InChIInChI=1S/C21H23NO5S/c1-21(2)20(24)19(22-12-6-9-18(22)23)16-13-15(10-11-17(16)27-21)28(25,26)14-7-4-3-5-8-14/h3-5,7-8,10-11,13,19-20,24H,6,9,12H2,1-2H3/t19-,20+/m0/s1
InChIKeyLKAQWOWWTKFLNX-VQTJNVASSA-N
MW401.48 g/mol
LogP2.71
Rot. Bonds3

About 1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one

1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one (PubChem CID 3080404) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is 1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
PubChem CID3080404
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
SMILESCC1(C)Oc2ccc(S(=O)(=O)c3ccccc3)cc2[C@H](N2CCCC2=O)[C@H]1O
InChIInChI=1S/C21H23NO5S/c1-21(2)20(24)19(22-12-6-9-18(22)23)16-13-15(10-11-17(16)27-21)28(25,26)14-7-4-3-5-8-14/h3-5,7-8,10-11,13,19-20,24H,6,9,12H2,1-2H3/t19-,20+/m0/s1
InChIKeyLKAQWOWWTKFLNX-VQTJNVASSA-N
XLogP2.71
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-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 1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one (CID 3080404) is 1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one is CC1(C)Oc2ccc(S(=O)(=O)c3ccccc3)cc2[C@H](N2CCCC2=O)[C@H]1O.
What is the InChIKey of 1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The InChIKey is LKAQWOWWTKFLNX-VQTJNVASSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-21(2)20(24)19(22-12-6-9-18(22)23)16-13-15(10-11-17(16)27-21)28(25,26)14-7-4-3-5-8-14/h3-5,7-8,10-11,13,19-20,24H,6,9,12H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of 1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one has a molecular weight of 401.48 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 3080404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).