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

C21H22ClNO5S — CID 18656734

IUPAC1-[(3R,4S)-6-(2-chlorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
SMILESCC1(C)Oc2ccc(S(=O)(=O)c3ccccc3Cl)cc2[C@H](N2CCCC2=O)[C@H]1O
InChIInChI=1S/C21H22ClNO5S/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
InChIKeyZFGLKVUZBLDBSB-VQTJNVASSA-N
MW435.93 g/mol
LogP3.37
Rot. Bonds3

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

1-[(3R,4S)-6-(2-chlorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one (PubChem CID 18656734) has the molecular formula C21H22ClNO5S and a molecular weight of 435.93 g/mol. Its IUPAC name is 1-[(3R,4S)-6-(2-chlorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3R,4S)-6-(2-chlorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
PubChem CID18656734
Molecular FormulaC21H22ClNO5S
Molecular Weight435.93 g/mol
Exact Mass435.09
IUPAC Name1-[(3R,4S)-6-(2-chlorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
SMILESCC1(C)Oc2ccc(S(=O)(=O)c3ccccc3Cl)cc2[C@H](N2CCCC2=O)[C@H]1O
InChIInChI=1S/C21H22ClNO5S/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
InChIKeyZFGLKVUZBLDBSB-VQTJNVASSA-N
XLogP3.37
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R,4S)-6-(2-fluorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 18644411
1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 67820275
1-[3-hydroxy-2,2-dimethyl-6-(4-methylsulfonylphenyl)sulfonyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 18956388
1-[(3S,4R)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 13151184
1-[(3R,4S)-6-(benzenesulfonyl)-3-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperidin-2-one
CID 18656738
1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]pyridin-6-ium-4-yl]piperidin-2-one
CID 54406076
1-[(3R,4S)-6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 54512297
1-[(3R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]piperidin-2-one
CID 59981717
1-[3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 19905331
1-[3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 67783510
1-[6-(difluoromethylsulfinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
CID 19905353
N-[[(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-6-yl]methyl]acetamide
CID 67876043

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-6-(2-chlorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(3R,4S)-6-(2-chlorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one (CID 18656734) is 1-[(3R,4S)-6-(2-chlorophenyl)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-chlorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3R,4S)-6-(2-chlorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one is CC1(C)Oc2ccc(S(=O)(=O)c3ccccc3Cl)cc2[C@H](N2CCCC2=O)[C@H]1O.
What is the InChIKey of 1-[(3R,4S)-6-(2-chlorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The InChIKey is ZFGLKVUZBLDBSB-VQTJNVASSA-N. The full InChI is InChI=1S/C21H22ClNO5S/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-chlorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
1-[(3R,4S)-6-(2-chlorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one has a molecular weight of 435.93 g/mol, XLogP of 3.37, 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-chlorophenyl)sulfonyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 18656734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).