3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylpropanamide

C21H32N4O5S2 — CID 42997168

IUPAC3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylpropanamide
SMILESCCCN(C(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H32N4O5S2/c1-5-12-25(16-11-13-31(27,28)15-16)21(26)10-9-20-22-18-14-17(32(29,30)23(3)4)7-8-19(18)24(20)6-2/h7-8,14,16H,5-6,9-13,15H2,1-4H3
InChIKeyYNJXPMJREJTXHZ-UHFFFAOYSA-N
MW484.64 g/mol
LogP1.66
Rot. Bonds9

About 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylpropanamide

3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylpropanamide (PubChem CID 42997168) has the molecular formula C21H32N4O5S2 and a molecular weight of 484.64 g/mol. Its IUPAC name is 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylpropanamide.

Molecular Properties

Compound Name3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylpropanamide
PubChem CID42997168
Molecular FormulaC21H32N4O5S2
Molecular Weight484.64 g/mol
Exact Mass484.18
IUPAC Name3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylpropanamide
SMILESCCCN(C(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H32N4O5S2/c1-5-12-25(16-11-13-31(27,28)15-16)21(26)10-9-20-22-18-14-17(32(29,30)23(3)4)7-8-19(18)24(20)6-2/h7-8,14,16H,5-6,9-13,15H2,1-4H3
InChIKeyYNJXPMJREJTXHZ-UHFFFAOYSA-N
XLogP1.66
TPSA109.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N,N-dimethylpropanamide
CID 46652516
2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 55446695
N-butan-2-yl-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-methylpropanamide
CID 75807833
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-methylpropanamide
CID 51156099
2-chloro-5-(dimethylsulfamoyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzamide
CID 8501587
2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 30635465
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-ethyl-N-(4-fluorophenyl)propanamide
CID 30997656
N-benzyl-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-phenylpropanamide
CID 29358517
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 25348157
(3-methylcyclohexyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate
CID 78770583
N-(1,1-dioxothiolan-3-yl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-propylbutanamide
CID 55358415
N-cyclopropyl-3-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)-N-(3-methylbutyl)propanamide
CID 55572247

Frequently Asked Questions

What is the IUPAC name of 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylpropanamide?
The IUPAC name of 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylpropanamide (CID 42997168) is 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylpropanamide.
What is the SMILES notation for 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylpropanamide?
The canonical SMILES for 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylpropanamide is CCCN(C(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CC)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylpropanamide?
The InChIKey is YNJXPMJREJTXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O5S2/c1-5-12-25(16-11-13-31(27,28)15-16)21(26)10-9-20-22-18-14-17(32(29,30)23(3)4)7-8-19(18)24(20)6-2/h7-8,14,16H,5-6,9-13,15H2,1-4H3.
What are the key properties of 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylpropanamide?
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylpropanamide has a molecular weight of 484.64 g/mol, XLogP of 1.66, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylpropanamide is sourced from PubChem (CID 42997168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).