(2R)-1-[2-chloro-5-[5-(3-chloro-4-cyclopropylphenyl)-1H-imidazol-2-yl]phenyl]sulfonyl-2,6-dimethylpiperidin-4-ol

C25H27Cl2N3O3S — CID 130291372

IUPAC(2R)-1-[2-chloro-5-[5-(3-chloro-4-cyclopropylphenyl)-1H-imidazol-2-yl]phenyl]sulfonyl-2,6-dimethylpiperidin-4-ol
SMILESCC1CC(O)C[C@@H](C)N1S(=O)(=O)c1cc(-c2ncc(-c3ccc(C4CC4)c(Cl)c3)[nH]2)ccc1Cl
InChIInChI=1S/C25H27Cl2N3O3S/c1-14-9-19(31)10-15(2)30(14)34(32,33)24-12-18(6-8-21(24)26)25-28-13-23(29-25)17-5-7-20(16-3-4-16)22(27)11-17/h5-8,11-16,19,31H,3-4,9-10H2,1-2H3,(H,28,29)/t14-,15?,19?/m1/s1
InChIKeyWIUZJDBQDBKQAF-TZGCNFNXSA-N
MW520.48 g/mol
LogP5.85
Rot. Bonds5

About (2R)-1-[2-chloro-5-[5-(3-chloro-4-cyclopropylphenyl)-1H-imidazol-2-yl]phenyl]sulfonyl-2,6-dimethylpiperidin-4-ol

(2R)-1-[2-chloro-5-[5-(3-chloro-4-cyclopropylphenyl)-1H-imidazol-2-yl]phenyl]sulfonyl-2,6-dimethylpiperidin-4-ol (PubChem CID 130291372) has the molecular formula C25H27Cl2N3O3S and a molecular weight of 520.48 g/mol. Its IUPAC name is (2R)-1-[2-chloro-5-[5-(3-chloro-4-cyclopropylphenyl)-1H-imidazol-2-yl]phenyl]sulfonyl-2,6-dimethylpiperidin-4-ol.

Molecular Properties

Compound Name(2R)-1-[2-chloro-5-[5-(3-chloro-4-cyclopropylphenyl)-1H-imidazol-2-yl]phenyl]sulfonyl-2,6-dimethylpiperidin-4-ol
PubChem CID130291372
Molecular FormulaC25H27Cl2N3O3S
Molecular Weight520.48 g/mol
Exact Mass519.12
IUPAC Name(2R)-1-[2-chloro-5-[5-(3-chloro-4-cyclopropylphenyl)-1H-imidazol-2-yl]phenyl]sulfonyl-2,6-dimethylpiperidin-4-ol
SMILESCC1CC(O)C[C@@H](C)N1S(=O)(=O)c1cc(-c2ncc(-c3ccc(C4CC4)c(Cl)c3)[nH]2)ccc1Cl
InChIInChI=1S/C25H27Cl2N3O3S/c1-14-9-19(31)10-15(2)30(14)34(32,33)24-12-18(6-8-21(24)26)25-28-13-23(29-25)17-5-7-20(16-3-4-16)22(27)11-17/h5-8,11-16,19,31H,3-4,9-10H2,1-2H3,(H,28,29)/t14-,15?,19?/m1/s1
InChIKeyWIUZJDBQDBKQAF-TZGCNFNXSA-N
XLogP5.85
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.48
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-chloro-5-[5-(3-chloro-4-cyclopropylphenyl)-1H-imidazol-2-yl]phenyl]sulfonyl-2,6-dimethylpiperidin-4-ol?
The IUPAC name of (2R)-1-[2-chloro-5-[5-(3-chloro-4-cyclopropylphenyl)-1H-imidazol-2-yl]phenyl]sulfonyl-2,6-dimethylpiperidin-4-ol (CID 130291372) is (2R)-1-[2-chloro-5-[5-(3-chloro-4-cyclopropylphenyl)-1H-imidazol-2-yl]phenyl]sulfonyl-2,6-dimethylpiperidin-4-ol.
What is the SMILES notation for (2R)-1-[2-chloro-5-[5-(3-chloro-4-cyclopropylphenyl)-1H-imidazol-2-yl]phenyl]sulfonyl-2,6-dimethylpiperidin-4-ol?
The canonical SMILES for (2R)-1-[2-chloro-5-[5-(3-chloro-4-cyclopropylphenyl)-1H-imidazol-2-yl]phenyl]sulfonyl-2,6-dimethylpiperidin-4-ol is CC1CC(O)C[C@@H](C)N1S(=O)(=O)c1cc(-c2ncc(-c3ccc(C4CC4)c(Cl)c3)[nH]2)ccc1Cl.
What is the InChIKey of (2R)-1-[2-chloro-5-[5-(3-chloro-4-cyclopropylphenyl)-1H-imidazol-2-yl]phenyl]sulfonyl-2,6-dimethylpiperidin-4-ol?
The InChIKey is WIUZJDBQDBKQAF-TZGCNFNXSA-N. The full InChI is InChI=1S/C25H27Cl2N3O3S/c1-14-9-19(31)10-15(2)30(14)34(32,33)24-12-18(6-8-21(24)26)25-28-13-23(29-25)17-5-7-20(16-3-4-16)22(27)11-17/h5-8,11-16,19,31H,3-4,9-10H2,1-2H3,(H,28,29)/t14-,15?,19?/m1/s1.
What are the key properties of (2R)-1-[2-chloro-5-[5-(3-chloro-4-cyclopropylphenyl)-1H-imidazol-2-yl]phenyl]sulfonyl-2,6-dimethylpiperidin-4-ol?
(2R)-1-[2-chloro-5-[5-(3-chloro-4-cyclopropylphenyl)-1H-imidazol-2-yl]phenyl]sulfonyl-2,6-dimethylpiperidin-4-ol has a molecular weight of 520.48 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-chloro-5-[5-(3-chloro-4-cyclopropylphenyl)-1H-imidazol-2-yl]phenyl]sulfonyl-2,6-dimethylpiperidin-4-ol is sourced from PubChem (CID 130291372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).