5-chloro-2-[(3-methylsulfonylindazol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole

C20H21ClN4O4S2 — CID 72950143

IUPAC5-chloro-2-[(3-methylsulfonylindazol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole
SMILESCS(=O)(=O)CCCn1c(Cn2nc(S(C)(=O)=O)c3ccccc32)nc2cc(Cl)ccc21
InChIInChI=1S/C20H21ClN4O4S2/c1-30(26,27)11-5-10-24-18-9-8-14(21)12-16(18)22-19(24)13-25-17-7-4-3-6-15(17)20(23-25)31(2,28)29/h3-4,6-9,12H,5,10-11,13H2,1-2H3
InChIKeyJVMZBPJCKHAIMJ-UHFFFAOYSA-N
MW481.00 g/mol
LogP2.93
Rot. Bonds7

About 5-chloro-2-[(3-methylsulfonylindazol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole

5-chloro-2-[(3-methylsulfonylindazol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole (PubChem CID 72950143) has the molecular formula C20H21ClN4O4S2 and a molecular weight of 481.00 g/mol. Its IUPAC name is 5-chloro-2-[(3-methylsulfonylindazol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole.

Molecular Properties

Compound Name5-chloro-2-[(3-methylsulfonylindazol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole
PubChem CID72950143
Molecular FormulaC20H21ClN4O4S2
Molecular Weight481.00 g/mol
Exact Mass480.07
IUPAC Name5-chloro-2-[(3-methylsulfonylindazol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole
SMILESCS(=O)(=O)CCCn1c(Cn2nc(S(C)(=O)=O)c3ccccc32)nc2cc(Cl)ccc21
InChIInChI=1S/C20H21ClN4O4S2/c1-30(26,27)11-5-10-24-18-9-8-14(21)12-16(18)22-19(24)13-25-17-7-4-3-6-15(17)20(23-25)31(2,28)29/h3-4,6-9,12H,5,10-11,13H2,1-2H3
InChIKeyJVMZBPJCKHAIMJ-UHFFFAOYSA-N
XLogP2.93
TPSA103.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3-methylsulfonylindazol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole?
The IUPAC name of 5-chloro-2-[(3-methylsulfonylindazol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole (CID 72950143) is 5-chloro-2-[(3-methylsulfonylindazol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole.
What is the SMILES notation for 5-chloro-2-[(3-methylsulfonylindazol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole?
The canonical SMILES for 5-chloro-2-[(3-methylsulfonylindazol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole is CS(=O)(=O)CCCn1c(Cn2nc(S(C)(=O)=O)c3ccccc32)nc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-2-[(3-methylsulfonylindazol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole?
The InChIKey is JVMZBPJCKHAIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4S2/c1-30(26,27)11-5-10-24-18-9-8-14(21)12-16(18)22-19(24)13-25-17-7-4-3-6-15(17)20(23-25)31(2,28)29/h3-4,6-9,12H,5,10-11,13H2,1-2H3.
What are the key properties of 5-chloro-2-[(3-methylsulfonylindazol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole?
5-chloro-2-[(3-methylsulfonylindazol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole has a molecular weight of 481.00 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3-methylsulfonylindazol-1-yl)methyl]-1-(3-methylsulfonylpropyl)benzimidazole is sourced from PubChem (CID 72950143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).