2-[4-(cyclopropylmethylsulfonyl)phenyl]-2-[4,6-dichloro-5-(2-fluorophenyl)-1H-benzimidazol-2-yl]ethanol

C25H21Cl2FN2O3S — CID 146803853

IUPAC2-[4-(cyclopropylmethylsulfonyl)phenyl]-2-[4,6-dichloro-5-(2-fluorophenyl)-1H-benzimidazol-2-yl]ethanol
SMILESO=S(=O)(CC1CC1)c1ccc(C(CO)c2nc3c(Cl)c(-c4ccccc4F)c(Cl)cc3[nH]2)cc1
InChIInChI=1S/C25H21Cl2FN2O3S/c26-19-11-21-24(23(27)22(19)17-3-1-2-4-20(17)28)30-25(29-21)18(12-31)15-7-9-16(10-8-15)34(32,33)13-14-5-6-14/h1-4,7-11,14,18,31H,5-6,12-13H2,(H,29,30)
InChIKeyRYLJLXPVENTVEQ-UHFFFAOYSA-N
MW519.43 g/mol
LogP5.98
Rot. Bonds7

About 2-[4-(cyclopropylmethylsulfonyl)phenyl]-2-[4,6-dichloro-5-(2-fluorophenyl)-1H-benzimidazol-2-yl]ethanol

2-[4-(cyclopropylmethylsulfonyl)phenyl]-2-[4,6-dichloro-5-(2-fluorophenyl)-1H-benzimidazol-2-yl]ethanol (PubChem CID 146803853) has the molecular formula C25H21Cl2FN2O3S and a molecular weight of 519.43 g/mol. Its IUPAC name is 2-[4-(cyclopropylmethylsulfonyl)phenyl]-2-[4,6-dichloro-5-(2-fluorophenyl)-1H-benzimidazol-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-(cyclopropylmethylsulfonyl)phenyl]-2-[4,6-dichloro-5-(2-fluorophenyl)-1H-benzimidazol-2-yl]ethanol
PubChem CID146803853
Molecular FormulaC25H21Cl2FN2O3S
Molecular Weight519.43 g/mol
Exact Mass518.06
IUPAC Name2-[4-(cyclopropylmethylsulfonyl)phenyl]-2-[4,6-dichloro-5-(2-fluorophenyl)-1H-benzimidazol-2-yl]ethanol
SMILESO=S(=O)(CC1CC1)c1ccc(C(CO)c2nc3c(Cl)c(-c4ccccc4F)c(Cl)cc3[nH]2)cc1
InChIInChI=1S/C25H21Cl2FN2O3S/c26-19-11-21-24(23(27)22(19)17-3-1-2-4-20(17)28)30-25(29-21)18(12-31)15-7-9-16(10-8-15)34(32,33)13-14-5-6-14/h1-4,7-11,14,18,31H,5-6,12-13H2,(H,29,30)
InChIKeyRYLJLXPVENTVEQ-UHFFFAOYSA-N
XLogP5.98
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.43
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropylmethylsulfonyl)phenyl]-2-[4,6-dichloro-5-(2-fluorophenyl)-1H-benzimidazol-2-yl]ethanol?
The IUPAC name of 2-[4-(cyclopropylmethylsulfonyl)phenyl]-2-[4,6-dichloro-5-(2-fluorophenyl)-1H-benzimidazol-2-yl]ethanol (CID 146803853) is 2-[4-(cyclopropylmethylsulfonyl)phenyl]-2-[4,6-dichloro-5-(2-fluorophenyl)-1H-benzimidazol-2-yl]ethanol.
What is the SMILES notation for 2-[4-(cyclopropylmethylsulfonyl)phenyl]-2-[4,6-dichloro-5-(2-fluorophenyl)-1H-benzimidazol-2-yl]ethanol?
The canonical SMILES for 2-[4-(cyclopropylmethylsulfonyl)phenyl]-2-[4,6-dichloro-5-(2-fluorophenyl)-1H-benzimidazol-2-yl]ethanol is O=S(=O)(CC1CC1)c1ccc(C(CO)c2nc3c(Cl)c(-c4ccccc4F)c(Cl)cc3[nH]2)cc1.
What is the InChIKey of 2-[4-(cyclopropylmethylsulfonyl)phenyl]-2-[4,6-dichloro-5-(2-fluorophenyl)-1H-benzimidazol-2-yl]ethanol?
The InChIKey is RYLJLXPVENTVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2FN2O3S/c26-19-11-21-24(23(27)22(19)17-3-1-2-4-20(17)28)30-25(29-21)18(12-31)15-7-9-16(10-8-15)34(32,33)13-14-5-6-14/h1-4,7-11,14,18,31H,5-6,12-13H2,(H,29,30).
What are the key properties of 2-[4-(cyclopropylmethylsulfonyl)phenyl]-2-[4,6-dichloro-5-(2-fluorophenyl)-1H-benzimidazol-2-yl]ethanol?
2-[4-(cyclopropylmethylsulfonyl)phenyl]-2-[4,6-dichloro-5-(2-fluorophenyl)-1H-benzimidazol-2-yl]ethanol has a molecular weight of 519.43 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylmethylsulfonyl)phenyl]-2-[4,6-dichloro-5-(2-fluorophenyl)-1H-benzimidazol-2-yl]ethanol is sourced from PubChem (CID 146803853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).