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

C19H22FNO3S — CID 127037390

IUPAC[(2S,5R)-1-(3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol
SMILESCc1cc(C)cc(S(=O)(=O)N2[C@H](CO)CC[C@@H]2c2ccc(F)cc2)c1
InChIInChI=1S/C19H22FNO3S/c1-13-9-14(2)11-18(10-13)25(23,24)21-17(12-22)7-8-19(21)15-3-5-16(20)6-4-15/h3-6,9-11,17,19,22H,7-8,12H2,1-2H3/t17-,19+/m0/s1
InChIKeyXGOLSZDFWDNITO-PKOBYXMFSA-N
MW363.45 g/mol
LogP3.33
Rot. Bonds4

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

[(2S,5R)-1-(3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol (PubChem CID 127037390) has the molecular formula C19H22FNO3S and a molecular weight of 363.45 g/mol. Its IUPAC name is [(2S,5R)-1-(3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,5R)-1-(3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol
PubChem CID127037390
Molecular FormulaC19H22FNO3S
Molecular Weight363.45 g/mol
Exact Mass363.13
IUPAC Name[(2S,5R)-1-(3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol
SMILESCc1cc(C)cc(S(=O)(=O)N2[C@H](CO)CC[C@@H]2c2ccc(F)cc2)c1
InChIInChI=1S/C19H22FNO3S/c1-13-9-14(2)11-18(10-13)25(23,24)21-17(12-22)7-8-19(21)15-3-5-16(20)6-4-15/h3-6,9-11,17,19,22H,7-8,12H2,1-2H3/t17-,19+/m0/s1
InChIKeyXGOLSZDFWDNITO-PKOBYXMFSA-N
XLogP3.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-1-(3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,5R)-1-(3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol (CID 127037390) is [(2S,5R)-1-(3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,5R)-1-(3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,5R)-1-(3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol is Cc1cc(C)cc(S(=O)(=O)N2[C@H](CO)CC[C@@H]2c2ccc(F)cc2)c1.
What is the InChIKey of [(2S,5R)-1-(3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol?
The InChIKey is XGOLSZDFWDNITO-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H22FNO3S/c1-13-9-14(2)11-18(10-13)25(23,24)21-17(12-22)7-8-19(21)15-3-5-16(20)6-4-15/h3-6,9-11,17,19,22H,7-8,12H2,1-2H3/t17-,19+/m0/s1.
What are the key properties of [(2S,5R)-1-(3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol?
[(2S,5R)-1-(3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol has a molecular weight of 363.45 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-1-(3,5-dimethylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol is sourced from PubChem (CID 127037390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).