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

C21H22FNO5S — CID 18644411

IUPAC1-[(3R,4S)-6-(2-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
SMILESCC1(C)Oc2ccc(S(=O)(=O)c3ccccc3F)cc2[C@H](N2CCCC2=O)[C@H]1O
InChIInChI=1S/C21H22FNO5S/c1-21(2)20(25)19(23-11-5-8-18(23)24)14-12-13(9-10-16(14)28-21)29(26,27)17-7-4-3-6-15(17)22/h3-4,6-7,9-10,12,19-20,25H,5,8,11H2,1-2H3/t19-,20+/m0/s1
InChIKeyPORHNFYLUNVLQT-VQTJNVASSA-N
MW419.47 g/mol
LogP2.85
Rot. Bonds3

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

1-[(3R,4S)-6-(2-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one (PubChem CID 18644411) has the molecular formula C21H22FNO5S and a molecular weight of 419.47 g/mol. Its IUPAC name is 1-[(3R,4S)-6-(2-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3R,4S)-6-(2-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
PubChem CID18644411
Molecular FormulaC21H22FNO5S
Molecular Weight419.47 g/mol
Exact Mass419.12
IUPAC Name1-[(3R,4S)-6-(2-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
SMILESCC1(C)Oc2ccc(S(=O)(=O)c3ccccc3F)cc2[C@H](N2CCCC2=O)[C@H]1O
InChIInChI=1S/C21H22FNO5S/c1-21(2)20(25)19(23-11-5-8-18(23)24)14-12-13(9-10-16(14)28-21)29(26,27)17-7-4-3-6-15(17)22/h3-4,6-7,9-10,12,19-20,25H,5,8,11H2,1-2H3/t19-,20+/m0/s1
InChIKeyPORHNFYLUNVLQT-VQTJNVASSA-N
XLogP2.85
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-6-(2-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(3R,4S)-6-(2-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one (CID 18644411) is 1-[(3R,4S)-6-(2-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3R,4S)-6-(2-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3R,4S)-6-(2-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one is CC1(C)Oc2ccc(S(=O)(=O)c3ccccc3F)cc2[C@H](N2CCCC2=O)[C@H]1O.
What is the InChIKey of 1-[(3R,4S)-6-(2-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The InChIKey is PORHNFYLUNVLQT-VQTJNVASSA-N. The full InChI is InChI=1S/C21H22FNO5S/c1-21(2)20(25)19(23-11-5-8-18(23)24)14-12-13(9-10-16(14)28-21)29(26,27)17-7-4-3-6-15(17)22/h3-4,6-7,9-10,12,19-20,25H,5,8,11H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of 1-[(3R,4S)-6-(2-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
1-[(3R,4S)-6-(2-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one has a molecular weight of 419.47 g/mol, XLogP of 2.85, 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-(2-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 18644411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).