2-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide

C19H27N5O4S2 — CID 41317992

IUPAC2-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide
SMILESC=CCNC(=O)NC(=O)CSc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CCCC
InChIInChI=1S/C19H27N5O4S2/c1-5-7-11-24-16-9-8-14(30(27,28)23(3)4)12-15(16)21-19(24)29-13-17(25)22-18(26)20-10-6-2/h6,8-9,12H,2,5,7,10-11,13H2,1,3-4H3,(H2,20,22,25,26)
InChIKeySDHGVGOQKBRCSM-UHFFFAOYSA-N
MW453.59 g/mol
LogP2.19
Rot. Bonds10

About 2-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide

2-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide (PubChem CID 41317992) has the molecular formula C19H27N5O4S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide
PubChem CID41317992
Molecular FormulaC19H27N5O4S2
Molecular Weight453.59 g/mol
Exact Mass453.15
IUPAC Name2-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide
SMILESC=CCNC(=O)NC(=O)CSc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CCCC
InChIInChI=1S/C19H27N5O4S2/c1-5-7-11-24-16-9-8-14(30(27,28)23(3)4)12-15(16)21-19(24)29-13-17(25)22-18(26)20-10-6-2/h6,8-9,12H,2,5,7,10-11,13H2,1,3-4H3,(H2,20,22,25,26)
InChIKeySDHGVGOQKBRCSM-UHFFFAOYSA-N
XLogP2.19
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]sulfanyl-N-(2-methylpropylcarbamoyl)acetamide
CID 24658023
2-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 42374829
N-[(2R)-butan-2-yl]-2-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]sulfanylacetamide
CID 29180122
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(prop-2-enylcarbamoyl)acetamide
CID 4814186
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 4798928
N-(ethylcarbamoyl)-2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 112774728
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 7839697
1-butyl-N,N-dimethyl-2-(oxan-2-ylmethylsulfanyl)benzimidazole-5-sulfonamide
CID 42981982
1-butyl-N,N-dimethyl-2-[1-oxo-1-(2,4,6-trifluorophenyl)propan-2-yl]sulfanylbenzimidazole-5-sulfonamide
CID 166189984
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 4809907
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(2,6-diethylphenyl)acetamide
CID 25039119
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 25044033

Frequently Asked Questions

What is the IUPAC name of 2-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide?
The IUPAC name of 2-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide (CID 41317992) is 2-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide.
What is the SMILES notation for 2-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide?
The canonical SMILES for 2-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide is C=CCNC(=O)NC(=O)CSc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CCCC.
What is the InChIKey of 2-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide?
The InChIKey is SDHGVGOQKBRCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4S2/c1-5-7-11-24-16-9-8-14(30(27,28)23(3)4)12-15(16)21-19(24)29-13-17(25)22-18(26)20-10-6-2/h6,8-9,12H,2,5,7,10-11,13H2,1,3-4H3,(H2,20,22,25,26).
What are the key properties of 2-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide?
2-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide has a molecular weight of 453.59 g/mol, XLogP of 2.19, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide is sourced from PubChem (CID 41317992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).