5-chloro-1-(3-methylsulfonylpropyl)-2-[(3-methylsulfonylpyrrolo[2,3-c]pyridin-1-yl)methyl]benzimidazole

C20H21ClN4O4S2 — CID 72949974

IUPAC5-chloro-1-(3-methylsulfonylpropyl)-2-[(3-methylsulfonylpyrrolo[2,3-c]pyridin-1-yl)methyl]benzimidazole
SMILESCS(=O)(=O)CCCn1c(Cn2cc(S(C)(=O)=O)c3ccncc32)nc2cc(Cl)ccc21
InChIInChI=1S/C20H21ClN4O4S2/c1-30(26,27)9-3-8-25-17-5-4-14(21)10-16(17)23-20(25)13-24-12-19(31(2,28)29)15-6-7-22-11-18(15)24/h4-7,10-12H,3,8-9,13H2,1-2H3
InChIKeyVBMZSHRZABCDIN-UHFFFAOYSA-N
MW481.00 g/mol
LogP2.93
Rot. Bonds7

About 5-chloro-1-(3-methylsulfonylpropyl)-2-[(3-methylsulfonylpyrrolo[2,3-c]pyridin-1-yl)methyl]benzimidazole

5-chloro-1-(3-methylsulfonylpropyl)-2-[(3-methylsulfonylpyrrolo[2,3-c]pyridin-1-yl)methyl]benzimidazole (PubChem CID 72949974) has the molecular formula C20H21ClN4O4S2 and a molecular weight of 481.00 g/mol. Its IUPAC name is 5-chloro-1-(3-methylsulfonylpropyl)-2-[(3-methylsulfonylpyrrolo[2,3-c]pyridin-1-yl)methyl]benzimidazole.

Molecular Properties

Compound Name5-chloro-1-(3-methylsulfonylpropyl)-2-[(3-methylsulfonylpyrrolo[2,3-c]pyridin-1-yl)methyl]benzimidazole
PubChem CID72949974
Molecular FormulaC20H21ClN4O4S2
Molecular Weight481.00 g/mol
Exact Mass480.07
IUPAC Name5-chloro-1-(3-methylsulfonylpropyl)-2-[(3-methylsulfonylpyrrolo[2,3-c]pyridin-1-yl)methyl]benzimidazole
SMILESCS(=O)(=O)CCCn1c(Cn2cc(S(C)(=O)=O)c3ccncc32)nc2cc(Cl)ccc21
InChIInChI=1S/C20H21ClN4O4S2/c1-30(26,27)9-3-8-25-17-5-4-14(21)10-16(17)23-20(25)13-24-12-19(31(2,28)29)15-6-7-22-11-18(15)24/h4-7,10-12H,3,8-9,13H2,1-2H3
InChIKeyVBMZSHRZABCDIN-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-1-(3-methylsulfonylpropyl)-2-[(3-methylsulfonylpyrrolo[2,3-c]pyridin-1-yl)methyl]benzimidazole?
The IUPAC name of 5-chloro-1-(3-methylsulfonylpropyl)-2-[(3-methylsulfonylpyrrolo[2,3-c]pyridin-1-yl)methyl]benzimidazole (CID 72949974) is 5-chloro-1-(3-methylsulfonylpropyl)-2-[(3-methylsulfonylpyrrolo[2,3-c]pyridin-1-yl)methyl]benzimidazole.
What is the SMILES notation for 5-chloro-1-(3-methylsulfonylpropyl)-2-[(3-methylsulfonylpyrrolo[2,3-c]pyridin-1-yl)methyl]benzimidazole?
The canonical SMILES for 5-chloro-1-(3-methylsulfonylpropyl)-2-[(3-methylsulfonylpyrrolo[2,3-c]pyridin-1-yl)methyl]benzimidazole is CS(=O)(=O)CCCn1c(Cn2cc(S(C)(=O)=O)c3ccncc32)nc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-1-(3-methylsulfonylpropyl)-2-[(3-methylsulfonylpyrrolo[2,3-c]pyridin-1-yl)methyl]benzimidazole?
The InChIKey is VBMZSHRZABCDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4S2/c1-30(26,27)9-3-8-25-17-5-4-14(21)10-16(17)23-20(25)13-24-12-19(31(2,28)29)15-6-7-22-11-18(15)24/h4-7,10-12H,3,8-9,13H2,1-2H3.
What are the key properties of 5-chloro-1-(3-methylsulfonylpropyl)-2-[(3-methylsulfonylpyrrolo[2,3-c]pyridin-1-yl)methyl]benzimidazole?
5-chloro-1-(3-methylsulfonylpropyl)-2-[(3-methylsulfonylpyrrolo[2,3-c]pyridin-1-yl)methyl]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-1-(3-methylsulfonylpropyl)-2-[(3-methylsulfonylpyrrolo[2,3-c]pyridin-1-yl)methyl]benzimidazole is sourced from PubChem (CID 72949974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).