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

C17H15Cl2F2NO3S — CID 127036571

IUPAC[(2S,5R)-1-(3,5-dichloro-4-fluorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol
SMILESO=S(=O)(c1cc(Cl)c(F)c(Cl)c1)N1[C@H](CO)CC[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C17H15Cl2F2NO3S/c18-14-7-13(8-15(19)17(14)21)26(24,25)22-12(9-23)5-6-16(22)10-1-3-11(20)4-2-10/h1-4,7-8,12,16,23H,5-6,9H2/t12-,16+/m0/s1
InChIKeyYBPKDCWIZDLZLH-BLLLJJGKSA-N
MW422.28 g/mol
LogP4.16
Rot. Bonds4

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

[(2S,5R)-1-(3,5-dichloro-4-fluorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol (PubChem CID 127036571) has the molecular formula C17H15Cl2F2NO3S and a molecular weight of 422.28 g/mol. Its IUPAC name is [(2S,5R)-1-(3,5-dichloro-4-fluorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,5R)-1-(3,5-dichloro-4-fluorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol
PubChem CID127036571
Molecular FormulaC17H15Cl2F2NO3S
Molecular Weight422.28 g/mol
Exact Mass421.01
IUPAC Name[(2S,5R)-1-(3,5-dichloro-4-fluorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol
SMILESO=S(=O)(c1cc(Cl)c(F)c(Cl)c1)N1[C@H](CO)CC[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C17H15Cl2F2NO3S/c18-14-7-13(8-15(19)17(14)21)26(24,25)22-12(9-23)5-6-16(22)10-1-3-11(20)4-2-10/h1-4,7-8,12,16,23H,5-6,9H2/t12-,16+/m0/s1
InChIKeyYBPKDCWIZDLZLH-BLLLJJGKSA-N
XLogP4.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-1-(3,5-dichloro-4-fluorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,5R)-1-(3,5-dichloro-4-fluorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol (CID 127036571) is [(2S,5R)-1-(3,5-dichloro-4-fluorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,5R)-1-(3,5-dichloro-4-fluorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,5R)-1-(3,5-dichloro-4-fluorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol is O=S(=O)(c1cc(Cl)c(F)c(Cl)c1)N1[C@H](CO)CC[C@@H]1c1ccc(F)cc1.
What is the InChIKey of [(2S,5R)-1-(3,5-dichloro-4-fluorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol?
The InChIKey is YBPKDCWIZDLZLH-BLLLJJGKSA-N. The full InChI is InChI=1S/C17H15Cl2F2NO3S/c18-14-7-13(8-15(19)17(14)21)26(24,25)22-12(9-23)5-6-16(22)10-1-3-11(20)4-2-10/h1-4,7-8,12,16,23H,5-6,9H2/t12-,16+/m0/s1.
What are the key properties of [(2S,5R)-1-(3,5-dichloro-4-fluorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol?
[(2S,5R)-1-(3,5-dichloro-4-fluorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol has a molecular weight of 422.28 g/mol, XLogP of 4.16, 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-dichloro-4-fluorophenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol is sourced from PubChem (CID 127036571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).