2-[5,6-dichloro-1-(1-iodoethyl)benzimidazol-2-yl]-1-[(4-methoxyphenyl)methylsulfonyl]propan-2-ol

C20H21Cl2IN2O4S — CID 69477796

IUPAC2-[5,6-dichloro-1-(1-iodoethyl)benzimidazol-2-yl]-1-[(4-methoxyphenyl)methylsulfonyl]propan-2-ol
SMILESCOc1ccc(CS(=O)(=O)CC(C)(O)c2nc3cc(Cl)c(Cl)cc3n2C(C)I)cc1
InChIInChI=1S/C20H21Cl2IN2O4S/c1-12(23)25-18-9-16(22)15(21)8-17(18)24-19(25)20(2,26)11-30(27,28)10-13-4-6-14(29-3)7-5-13/h4-9,12,26H,10-11H2,1-3H3
InChIKeyNSUJXENIMYCEKJ-UHFFFAOYSA-N
MW583.28 g/mol
LogP5.13
Rot. Bonds7

About 2-[5,6-dichloro-1-(1-iodoethyl)benzimidazol-2-yl]-1-[(4-methoxyphenyl)methylsulfonyl]propan-2-ol

2-[5,6-dichloro-1-(1-iodoethyl)benzimidazol-2-yl]-1-[(4-methoxyphenyl)methylsulfonyl]propan-2-ol (PubChem CID 69477796) has the molecular formula C20H21Cl2IN2O4S and a molecular weight of 583.28 g/mol. Its IUPAC name is 2-[5,6-dichloro-1-(1-iodoethyl)benzimidazol-2-yl]-1-[(4-methoxyphenyl)methylsulfonyl]propan-2-ol.

Molecular Properties

Compound Name2-[5,6-dichloro-1-(1-iodoethyl)benzimidazol-2-yl]-1-[(4-methoxyphenyl)methylsulfonyl]propan-2-ol
PubChem CID69477796
Molecular FormulaC20H21Cl2IN2O4S
Molecular Weight583.28 g/mol
Exact Mass581.96
IUPAC Name2-[5,6-dichloro-1-(1-iodoethyl)benzimidazol-2-yl]-1-[(4-methoxyphenyl)methylsulfonyl]propan-2-ol
SMILESCOc1ccc(CS(=O)(=O)CC(C)(O)c2nc3cc(Cl)c(Cl)cc3n2C(C)I)cc1
InChIInChI=1S/C20H21Cl2IN2O4S/c1-12(23)25-18-9-16(22)15(21)8-17(18)24-19(25)20(2,26)11-30(27,28)10-13-4-6-14(29-3)7-5-13/h4-9,12,26H,10-11H2,1-3H3
InChIKeyNSUJXENIMYCEKJ-UHFFFAOYSA-N
XLogP5.13
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.28
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[5,6-dichloro-1-(1-iodoethyl)benzimidazol-2-yl]-1-[(4-methoxyphenyl)methylsulfonyl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chlorophenyl)-1-[(4-methoxyphenyl)methylsulfonyl]propan-2-ol
CID 3704416
(2S)-1-[(4-methoxyphenyl)methylsulfonyl]-2-phenylpropan-2-ol
CID 1474364
5,6-dichloro-2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]benzimidazole
CID 163409698
3-chloro-4-[(4-methoxyphenyl)methylsulfonyl]aniline
CID 81182142
1-(3,4-dichlorophenyl)-N-[1-(4-methoxyphenyl)-3-methylbutyl]methanesulfonamide
CID 43886465
2,5,6-trichloro-1-(4-methoxyphenyl)benzimidazole
CID 69246591
(2R)-1-[(4-chlorophenyl)methylsulfonyl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol
CID 6977014
2-(4-chloro-1-methylpyrazol-5-yl)-1-(4-methoxyphenyl)propan-2-ol
CID 114633954
1-(3-chlorophenyl)-N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]methanesulfonamide
CID 90498317
(1S)-1-[5,6-dichloro-1-[(3-methoxyphenyl)methyl]benzimidazol-2-yl]-2-methylpropan-1-amine
CID 54758435
1-(4-methoxyphenyl)-2,3-dimethylpentan-2-ol
CID 79444953
[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonylmethyl]phenyl]-bis(4-methoxyphenyl)methanol
CID 11135454

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-dichloro-1-(1-iodoethyl)benzimidazol-2-yl]-1-[(4-methoxyphenyl)methylsulfonyl]propan-2-ol?
The IUPAC name of 2-[5,6-dichloro-1-(1-iodoethyl)benzimidazol-2-yl]-1-[(4-methoxyphenyl)methylsulfonyl]propan-2-ol (CID 69477796) is 2-[5,6-dichloro-1-(1-iodoethyl)benzimidazol-2-yl]-1-[(4-methoxyphenyl)methylsulfonyl]propan-2-ol.
What is the SMILES notation for 2-[5,6-dichloro-1-(1-iodoethyl)benzimidazol-2-yl]-1-[(4-methoxyphenyl)methylsulfonyl]propan-2-ol?
The canonical SMILES for 2-[5,6-dichloro-1-(1-iodoethyl)benzimidazol-2-yl]-1-[(4-methoxyphenyl)methylsulfonyl]propan-2-ol is COc1ccc(CS(=O)(=O)CC(C)(O)c2nc3cc(Cl)c(Cl)cc3n2C(C)I)cc1.
What is the InChIKey of 2-[5,6-dichloro-1-(1-iodoethyl)benzimidazol-2-yl]-1-[(4-methoxyphenyl)methylsulfonyl]propan-2-ol?
The InChIKey is NSUJXENIMYCEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2IN2O4S/c1-12(23)25-18-9-16(22)15(21)8-17(18)24-19(25)20(2,26)11-30(27,28)10-13-4-6-14(29-3)7-5-13/h4-9,12,26H,10-11H2,1-3H3.
What are the key properties of 2-[5,6-dichloro-1-(1-iodoethyl)benzimidazol-2-yl]-1-[(4-methoxyphenyl)methylsulfonyl]propan-2-ol?
2-[5,6-dichloro-1-(1-iodoethyl)benzimidazol-2-yl]-1-[(4-methoxyphenyl)methylsulfonyl]propan-2-ol has a molecular weight of 583.28 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-dichloro-1-(1-iodoethyl)benzimidazol-2-yl]-1-[(4-methoxyphenyl)methylsulfonyl]propan-2-ol is sourced from PubChem (CID 69477796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).