2-[2-(butylamino)benzimidazol-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

C23H29N5O3S — CID 4882521

IUPAC2-[2-(butylamino)benzimidazol-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCCCCNc1nc2ccccc2n1CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C23H29N5O3S/c1-2-3-14-24-23-26-20-8-4-5-9-21(20)28(23)17-22(29)25-18-10-12-19(13-11-18)32(30,31)27-15-6-7-16-27/h4-5,8-13H,2-3,6-7,14-17H2,1H3,(H,24,26)(H,25,29)
InChIKeyFQBYXZRUPLVSBB-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.67
Rot. Bonds9

About 2-[2-(butylamino)benzimidazol-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-[2-(butylamino)benzimidazol-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 4882521) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-[2-(butylamino)benzimidazol-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(butylamino)benzimidazol-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID4882521
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC Name2-[2-(butylamino)benzimidazol-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCCCCNc1nc2ccccc2n1CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C23H29N5O3S/c1-2-3-14-24-23-26-20-8-4-5-9-21(20)28(23)17-22(29)25-18-10-12-19(13-11-18)32(30,31)27-15-6-7-16-27/h4-5,8-13H,2-3,6-7,14-17H2,1H3,(H,24,26)(H,25,29)
InChIKeyFQBYXZRUPLVSBB-UHFFFAOYSA-N
XLogP3.67
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(butylamino)benzimidazol-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[2-(butylamino)benzimidazol-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 4882521) is 2-[2-(butylamino)benzimidazol-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[2-(butylamino)benzimidazol-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[2-(butylamino)benzimidazol-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is CCCCNc1nc2ccccc2n1CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[2-(butylamino)benzimidazol-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is FQBYXZRUPLVSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-2-3-14-24-23-26-20-8-4-5-9-21(20)28(23)17-22(29)25-18-10-12-19(13-11-18)32(30,31)27-15-6-7-16-27/h4-5,8-13H,2-3,6-7,14-17H2,1H3,(H,24,26)(H,25,29).
What are the key properties of 2-[2-(butylamino)benzimidazol-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[2-(butylamino)benzimidazol-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 455.58 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(butylamino)benzimidazol-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 4882521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).