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

C18H18ClF2NO3S — CID 127036570

IUPAC[(2S,5R)-1-(3-chloro-4-fluoro-5-methylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol
SMILESCc1cc(S(=O)(=O)N2[C@H](CO)CC[C@@H]2c2ccc(F)cc2)cc(Cl)c1F
InChIInChI=1S/C18H18ClF2NO3S/c1-11-8-15(9-16(19)18(11)21)26(24,25)22-14(10-23)6-7-17(22)12-2-4-13(20)5-3-12/h2-5,8-9,14,17,23H,6-7,10H2,1H3/t14-,17+/m0/s1
InChIKeyDKIMBNVMKUFBST-WMLDXEAASA-N
MW401.86 g/mol
LogP3.81
Rot. Bonds4

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

[(2S,5R)-1-(3-chloro-4-fluoro-5-methylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol (PubChem CID 127036570) has the molecular formula C18H18ClF2NO3S and a molecular weight of 401.86 g/mol. Its IUPAC name is [(2S,5R)-1-(3-chloro-4-fluoro-5-methylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,5R)-1-(3-chloro-4-fluoro-5-methylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol
PubChem CID127036570
Molecular FormulaC18H18ClF2NO3S
Molecular Weight401.86 g/mol
Exact Mass401.07
IUPAC Name[(2S,5R)-1-(3-chloro-4-fluoro-5-methylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol
SMILESCc1cc(S(=O)(=O)N2[C@H](CO)CC[C@@H]2c2ccc(F)cc2)cc(Cl)c1F
InChIInChI=1S/C18H18ClF2NO3S/c1-11-8-15(9-16(19)18(11)21)26(24,25)22-14(10-23)6-7-17(22)12-2-4-13(20)5-3-12/h2-5,8-9,14,17,23H,6-7,10H2,1H3/t14-,17+/m0/s1
InChIKeyDKIMBNVMKUFBST-WMLDXEAASA-N
XLogP3.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.86
LogP ≤ 53.81
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-chloro-4-fluoro-5-methylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,5R)-1-(3-chloro-4-fluoro-5-methylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol (CID 127036570) is [(2S,5R)-1-(3-chloro-4-fluoro-5-methylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,5R)-1-(3-chloro-4-fluoro-5-methylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,5R)-1-(3-chloro-4-fluoro-5-methylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol is Cc1cc(S(=O)(=O)N2[C@H](CO)CC[C@@H]2c2ccc(F)cc2)cc(Cl)c1F.
What is the InChIKey of [(2S,5R)-1-(3-chloro-4-fluoro-5-methylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol?
The InChIKey is DKIMBNVMKUFBST-WMLDXEAASA-N. The full InChI is InChI=1S/C18H18ClF2NO3S/c1-11-8-15(9-16(19)18(11)21)26(24,25)22-14(10-23)6-7-17(22)12-2-4-13(20)5-3-12/h2-5,8-9,14,17,23H,6-7,10H2,1H3/t14-,17+/m0/s1.
What are the key properties of [(2S,5R)-1-(3-chloro-4-fluoro-5-methylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol?
[(2S,5R)-1-(3-chloro-4-fluoro-5-methylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol has a molecular weight of 401.86 g/mol, XLogP of 3.81, 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-chloro-4-fluoro-5-methylphenyl)sulfonyl-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol is sourced from PubChem (CID 127036570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).