2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

C21H25N5O4S — CID 4831368

IUPAC2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(Cn1c(NCCO)nc2ccccc21)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H25N5O4S/c27-13-10-22-21-24-18-8-1-2-9-19(18)26(21)15-20(28)23-16-6-5-7-17(14-16)31(29,30)25-11-3-4-12-25/h1-2,5-9,14,27H,3-4,10-13,15H2,(H,22,24)(H,23,28)
InChIKeyNIDJGDXDPYFACQ-UHFFFAOYSA-N
MW443.53 g/mol
LogP1.86
Rot. Bonds8

About 2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 4831368) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID4831368
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(Cn1c(NCCO)nc2ccccc21)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H25N5O4S/c27-13-10-22-21-24-18-8-1-2-9-19(18)26(21)15-20(28)23-16-6-5-7-17(14-16)31(29,30)25-11-3-4-12-25/h1-2,5-9,14,27H,3-4,10-13,15H2,(H,22,24)(H,23,28)
InChIKeyNIDJGDXDPYFACQ-UHFFFAOYSA-N
XLogP1.86
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 4831368) is 2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is O=C(Cn1c(NCCO)nc2ccccc21)Nc1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is NIDJGDXDPYFACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c27-13-10-22-21-24-18-8-1-2-9-19(18)26(21)15-20(28)23-16-6-5-7-17(14-16)31(29,30)25-11-3-4-12-25/h1-2,5-9,14,27H,3-4,10-13,15H2,(H,22,24)(H,23,28).
What are the key properties of 2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 443.53 g/mol, XLogP of 1.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 4831368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).