2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide

C19H21FN4O3S2 — CID 2376425

IUPAC2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
SMILESCCCCNS(=O)(=O)c1ccc2nc(SCC(=O)Nc3cccc(F)c3)[nH]c2c1
InChIInChI=1S/C19H21FN4O3S2/c1-2-3-9-21-29(26,27)15-7-8-16-17(11-15)24-19(23-16)28-12-18(25)22-14-6-4-5-13(20)10-14/h4-8,10-11,21H,2-3,9,12H2,1H3,(H,22,25)(H,23,24)
InChIKeyVNOQTPONBCUIOD-UHFFFAOYSA-N
MW436.53 g/mol
LogP3.51
Rot. Bonds9

About 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide

2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide (PubChem CID 2376425) has the molecular formula C19H21FN4O3S2 and a molecular weight of 436.53 g/mol. Its IUPAC name is 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
PubChem CID2376425
Molecular FormulaC19H21FN4O3S2
Molecular Weight436.53 g/mol
Exact Mass436.10
IUPAC Name2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
SMILESCCCCNS(=O)(=O)c1ccc2nc(SCC(=O)Nc3cccc(F)c3)[nH]c2c1
InChIInChI=1S/C19H21FN4O3S2/c1-2-3-9-21-29(26,27)15-7-8-16-17(11-15)24-19(23-16)28-12-18(25)22-14-6-4-5-13(20)10-14/h4-8,10-11,21H,2-3,9,12H2,1H3,(H,22,25)(H,23,24)
InChIKeyVNOQTPONBCUIOD-UHFFFAOYSA-N
XLogP3.51
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide
CID 2086934
1-phenyl-5-[6-(2,2,2-trifluoroethylsulfonyl)-1H-benzimidazol-2-yl]pyridin-2-one
CID 70688848
2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 4374872
1-phenyl-5-(6-propylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-one
CID 70684604
5-(6-tert-butylsulfonyl-1H-benzimidazol-2-yl)-1-phenylpyridin-2-one
CID 70693070
N-{4-[4-(1H-Benzoimidazol-2-yl)-piperidine-1-sulfonyl]-phenyl}-acetamide
CID 645663
2-[1-(Benzenesulfonyl)benzimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 992147
2-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 2080370
N-(4-acetamidophenyl)-4-(1H-benzimidazol-2-ylsulfanyl)butanamide
CID 2081106
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2,6-difluorophenyl)acetamide
CID 2095603
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 2350726
2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-phenylacetamide
CID 2405565

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide (CID 2376425) is 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide is CCCCNS(=O)(=O)c1ccc2nc(SCC(=O)Nc3cccc(F)c3)[nH]c2c1.
What is the InChIKey of 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
The InChIKey is VNOQTPONBCUIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3S2/c1-2-3-9-21-29(26,27)15-7-8-16-17(11-15)24-19(23-16)28-12-18(25)22-14-6-4-5-13(20)10-14/h4-8,10-11,21H,2-3,9,12H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide has a molecular weight of 436.53 g/mol, XLogP of 3.51, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 2376425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).