1-butyl-2-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-N,N-diethylbenzimidazole-5-sulfonamide

C21H31N5O4S2 — CID 55998031

IUPAC1-butyl-2-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-N,N-diethylbenzimidazole-5-sulfonamide
SMILESCCCCn1c(SCCCN2C(=O)CNC2=O)nc2cc(S(=O)(=O)N(CC)CC)ccc21
InChIInChI=1S/C21H31N5O4S2/c1-4-7-11-25-18-10-9-16(32(29,30)24(5-2)6-3)14-17(18)23-21(25)31-13-8-12-26-19(27)15-22-20(26)28/h9-10,14H,4-8,11-13,15H2,1-3H3,(H,22,28)
InChIKeyHFDLWJQCUGVQMF-UHFFFAOYSA-N
MW481.64 g/mol
LogP2.90
Rot. Bonds12

About 1-butyl-2-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-N,N-diethylbenzimidazole-5-sulfonamide

1-butyl-2-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-N,N-diethylbenzimidazole-5-sulfonamide (PubChem CID 55998031) has the molecular formula C21H31N5O4S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 1-butyl-2-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-N,N-diethylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-butyl-2-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-N,N-diethylbenzimidazole-5-sulfonamide
PubChem CID55998031
Molecular FormulaC21H31N5O4S2
Molecular Weight481.64 g/mol
Exact Mass481.18
IUPAC Name1-butyl-2-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-N,N-diethylbenzimidazole-5-sulfonamide
SMILESCCCCn1c(SCCCN2C(=O)CNC2=O)nc2cc(S(=O)(=O)N(CC)CC)ccc21
InChIInChI=1S/C21H31N5O4S2/c1-4-7-11-25-18-10-9-16(32(29,30)24(5-2)6-3)14-17(18)23-21(25)31-13-8-12-26-19(27)15-22-20(26)28/h9-10,14H,4-8,11-13,15H2,1-3H3,(H,22,28)
InChIKeyHFDLWJQCUGVQMF-UHFFFAOYSA-N
XLogP2.90
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-butan-2-yl]-2-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]sulfanylacetamide
CID 29180122
2-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]sulfanyl-N-(2-methylpropylcarbamoyl)acetamide
CID 24658023
2-pentadecylsulfanyl-1-(4-sulfobutyl)benzimidazole-5-sulfonic acid
CID 11330649
2-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 42374829
1-butyl-N,N-diethyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]benzimidazole-5-sulfonamide
CID 43034772
1-butyl-N,N-dimethyl-2-(oxan-2-ylmethylsulfanyl)benzimidazole-5-sulfonamide
CID 42981982
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 26502134
1-butyl-N,N-dimethyl-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]benzimidazole-5-sulfonamide
CID 42947957
3-[3-[6-bromo-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
CID 55857104
2-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide
CID 41317992
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-cyclohexyl-N-methylacetamide
CID 4193265
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 4816472

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-N,N-diethylbenzimidazole-5-sulfonamide?
The IUPAC name of 1-butyl-2-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-N,N-diethylbenzimidazole-5-sulfonamide (CID 55998031) is 1-butyl-2-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-N,N-diethylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-butyl-2-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-N,N-diethylbenzimidazole-5-sulfonamide?
The canonical SMILES for 1-butyl-2-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-N,N-diethylbenzimidazole-5-sulfonamide is CCCCn1c(SCCCN2C(=O)CNC2=O)nc2cc(S(=O)(=O)N(CC)CC)ccc21.
What is the InChIKey of 1-butyl-2-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-N,N-diethylbenzimidazole-5-sulfonamide?
The InChIKey is HFDLWJQCUGVQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4S2/c1-4-7-11-25-18-10-9-16(32(29,30)24(5-2)6-3)14-17(18)23-21(25)31-13-8-12-26-19(27)15-22-20(26)28/h9-10,14H,4-8,11-13,15H2,1-3H3,(H,22,28).
What are the key properties of 1-butyl-2-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-N,N-diethylbenzimidazole-5-sulfonamide?
1-butyl-2-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-N,N-diethylbenzimidazole-5-sulfonamide has a molecular weight of 481.64 g/mol, XLogP of 2.90, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-N,N-diethylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 55998031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).