[(2S,5R)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol

C19H21F2NO3S — CID 127037223

IUPAC[(2S,5R)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol
SMILESCc1cc(S(=O)(=O)N2[C@H](CO)CC[C@@H]2c2ccc(F)cc2)cc(C)c1F
InChIInChI=1S/C19H21F2NO3S/c1-12-9-17(10-13(2)19(12)21)26(24,25)22-16(11-23)7-8-18(22)14-3-5-15(20)6-4-14/h3-6,9-10,16,18,23H,7-8,11H2,1-2H3/t16-,18+/m0/s1
InChIKeyDBZDCJRBMOZLQI-FUHWJXTLSA-N
MW381.44 g/mol
LogP3.47
Rot. Bonds4

About [(2S,5R)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol

[(2S,5R)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol (PubChem CID 127037223) has the molecular formula C19H21F2NO3S and a molecular weight of 381.44 g/mol. Its IUPAC name is [(2S,5R)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,5R)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol
PubChem CID127037223
Molecular FormulaC19H21F2NO3S
Molecular Weight381.44 g/mol
Exact Mass381.12
IUPAC Name[(2S,5R)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol
SMILESCc1cc(S(=O)(=O)N2[C@H](CO)CC[C@@H]2c2ccc(F)cc2)cc(C)c1F
InChIInChI=1S/C19H21F2NO3S/c1-12-9-17(10-13(2)19(12)21)26(24,25)22-16(11-23)7-8-18(22)14-3-5-15(20)6-4-14/h3-6,9-10,16,18,23H,7-8,11H2,1-2H3/t16-,18+/m0/s1
InChIKeyDBZDCJRBMOZLQI-FUHWJXTLSA-N
XLogP3.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 6977766
CID 6977766
CID 127036380
CID 127036380
CID 127036381
CID 127036381
CID 127036570
CID 127036570
CID 127036571
CID 127036571
CID 127037222
CID 127037222
CID 127037224
CID 127037224
CID 127037390
CID 127037390
CID 127037391
CID 127037391
CID 127037249
CID 127037249
CID 127037389
CID 127037389
CID 164677161
CID 164677161

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,5R)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol (CID 127037223) is [(2S,5R)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,5R)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,5R)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol is Cc1cc(S(=O)(=O)N2[C@H](CO)CC[C@@H]2c2ccc(F)cc2)cc(C)c1F.
What is the InChIKey of [(2S,5R)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol?
The InChIKey is DBZDCJRBMOZLQI-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H21F2NO3S/c1-12-9-17(10-13(2)19(12)21)26(24,25)22-16(11-23)7-8-18(22)14-3-5-15(20)6-4-14/h3-6,9-10,16,18,23H,7-8,11H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of [(2S,5R)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol?
[(2S,5R)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol has a molecular weight of 381.44 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-1-(4-fluoro-3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol is sourced from PubChem (CID 127037223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).