5-chloro-2-(chloromethyl)-1-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfonyl]propyl]benzimidazole

C22H30Cl2N2O6S — CID 155400250

IUPAC5-chloro-2-(chloromethyl)-1-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfonyl]propyl]benzimidazole
SMILESC#CCOCCOCCOCCOCCS(=O)(=O)CCCn1c(CCl)nc2cc(Cl)ccc21
InChIInChI=1S/C22H30Cl2N2O6S/c1-2-7-29-8-9-30-10-11-31-12-13-32-14-16-33(27,28)15-3-6-26-21-5-4-19(24)17-20(21)25-22(26)18-23/h1,4-5,17H,3,6-16,18H2
InChIKeyOCFCKHVILLFSBK-UHFFFAOYSA-N
MW521.46 g/mol
LogP2.93
Rot. Bonds18

About 5-chloro-2-(chloromethyl)-1-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfonyl]propyl]benzimidazole

5-chloro-2-(chloromethyl)-1-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfonyl]propyl]benzimidazole (PubChem CID 155400250) has the molecular formula C22H30Cl2N2O6S and a molecular weight of 521.46 g/mol. Its IUPAC name is 5-chloro-2-(chloromethyl)-1-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfonyl]propyl]benzimidazole.

Molecular Properties

Compound Name5-chloro-2-(chloromethyl)-1-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfonyl]propyl]benzimidazole
PubChem CID155400250
Molecular FormulaC22H30Cl2N2O6S
Molecular Weight521.46 g/mol
Exact Mass520.12
IUPAC Name5-chloro-2-(chloromethyl)-1-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfonyl]propyl]benzimidazole
SMILESC#CCOCCOCCOCCOCCS(=O)(=O)CCCn1c(CCl)nc2cc(Cl)ccc21
InChIInChI=1S/C22H30Cl2N2O6S/c1-2-7-29-8-9-30-10-11-31-12-13-32-14-16-33(27,28)15-3-6-26-21-5-4-19(24)17-20(21)25-22(26)18-23/h1,4-5,17H,3,6-16,18H2
InChIKeyOCFCKHVILLFSBK-UHFFFAOYSA-N
XLogP2.93
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.46
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(chloromethyl)-1-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]propyl]benzimidazole
CID 155400303
5-chloro-2-(chloromethyl)-1-(2-methylsulfonylethyl)benzimidazole
CID 54935133
5-chloro-2-(chloromethyl)-1-(4-fluorobutyl)benzimidazole
CID 67992653
5-chloro-2-(chloromethyl)-1-octylbenzimidazole
CID 115569202
2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]ethanol
CID 28819102
1'-[[5-chloro-1-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-1-methylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 156649650
[5-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]methanethiol
CID 82332768
2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]ethylurea
CID 83115048
3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 43666496
2-(5-chloro-1-prop-2-ynylbenzimidazol-2-yl)acetic acid
CID 82332489
5-chloro-2-(chloromethyl)-1-(2-cyclobutylethyl)benzimidazole
CID 113479127
methyl 2-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]acetate
CID 43659664

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(chloromethyl)-1-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfonyl]propyl]benzimidazole?
The IUPAC name of 5-chloro-2-(chloromethyl)-1-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfonyl]propyl]benzimidazole (CID 155400250) is 5-chloro-2-(chloromethyl)-1-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfonyl]propyl]benzimidazole.
What is the SMILES notation for 5-chloro-2-(chloromethyl)-1-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfonyl]propyl]benzimidazole?
The canonical SMILES for 5-chloro-2-(chloromethyl)-1-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfonyl]propyl]benzimidazole is C#CCOCCOCCOCCOCCS(=O)(=O)CCCn1c(CCl)nc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-2-(chloromethyl)-1-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfonyl]propyl]benzimidazole?
The InChIKey is OCFCKHVILLFSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Cl2N2O6S/c1-2-7-29-8-9-30-10-11-31-12-13-32-14-16-33(27,28)15-3-6-26-21-5-4-19(24)17-20(21)25-22(26)18-23/h1,4-5,17H,3,6-16,18H2.
What are the key properties of 5-chloro-2-(chloromethyl)-1-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfonyl]propyl]benzimidazole?
5-chloro-2-(chloromethyl)-1-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfonyl]propyl]benzimidazole has a molecular weight of 521.46 g/mol, XLogP of 2.93, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(chloromethyl)-1-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfonyl]propyl]benzimidazole is sourced from PubChem (CID 155400250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).