(1S,5S)-8-(2-chloro-4-methylphenyl)sulfonyl-3-[(2,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

C21H22ClF2NO3S — CID 98259700

IUPAC(1S,5S)-8-(2-chloro-4-methylphenyl)sulfonyl-3-[(2,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCc1ccc(S(=O)(=O)N2[C@H]3CC[C@H]2CC(O)(Cc2ccc(F)cc2F)C3)c(Cl)c1
InChIInChI=1S/C21H22ClF2NO3S/c1-13-2-7-20(18(22)8-13)29(27,28)25-16-5-6-17(25)12-21(26,11-16)10-14-3-4-15(23)9-19(14)24/h2-4,7-9,16-17,26H,5-6,10-12H2,1H3/t16-,17-/m0/s1
InChIKeyMHOLNPWJVVTJSJ-IRXDYDNUSA-N
MW441.93 g/mol
LogP4.22
Rot. Bonds4

About (1S,5S)-8-(2-chloro-4-methylphenyl)sulfonyl-3-[(2,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

(1S,5S)-8-(2-chloro-4-methylphenyl)sulfonyl-3-[(2,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 98259700) has the molecular formula C21H22ClF2NO3S and a molecular weight of 441.93 g/mol. Its IUPAC name is (1S,5S)-8-(2-chloro-4-methylphenyl)sulfonyl-3-[(2,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,5S)-8-(2-chloro-4-methylphenyl)sulfonyl-3-[(2,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID98259700
Molecular FormulaC21H22ClF2NO3S
Molecular Weight441.93 g/mol
Exact Mass441.10
IUPAC Name(1S,5S)-8-(2-chloro-4-methylphenyl)sulfonyl-3-[(2,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCc1ccc(S(=O)(=O)N2[C@H]3CC[C@H]2CC(O)(Cc2ccc(F)cc2F)C3)c(Cl)c1
InChIInChI=1S/C21H22ClF2NO3S/c1-13-2-7-20(18(22)8-13)29(27,28)25-16-5-6-17(25)12-21(26,11-16)10-14-3-4-15(23)9-19(14)24/h2-4,7-9,16-17,26H,5-6,10-12H2,1H3/t16-,17-/m0/s1
InChIKeyMHOLNPWJVVTJSJ-IRXDYDNUSA-N
XLogP4.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.93
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-8-(2-chloro-4-methylphenyl)sulfonyl-3-[(2,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,5S)-8-(2-chloro-4-methylphenyl)sulfonyl-3-[(2,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 98259700) is (1S,5S)-8-(2-chloro-4-methylphenyl)sulfonyl-3-[(2,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,5S)-8-(2-chloro-4-methylphenyl)sulfonyl-3-[(2,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,5S)-8-(2-chloro-4-methylphenyl)sulfonyl-3-[(2,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is Cc1ccc(S(=O)(=O)N2[C@H]3CC[C@H]2CC(O)(Cc2ccc(F)cc2F)C3)c(Cl)c1.
What is the InChIKey of (1S,5S)-8-(2-chloro-4-methylphenyl)sulfonyl-3-[(2,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is MHOLNPWJVVTJSJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H22ClF2NO3S/c1-13-2-7-20(18(22)8-13)29(27,28)25-16-5-6-17(25)12-21(26,11-16)10-14-3-4-15(23)9-19(14)24/h2-4,7-9,16-17,26H,5-6,10-12H2,1H3/t16-,17-/m0/s1.
What are the key properties of (1S,5S)-8-(2-chloro-4-methylphenyl)sulfonyl-3-[(2,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
(1S,5S)-8-(2-chloro-4-methylphenyl)sulfonyl-3-[(2,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 441.93 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-8-(2-chloro-4-methylphenyl)sulfonyl-3-[(2,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 98259700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).