3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide

C23H27FN4O3S2 — CID 55433092

IUPAC3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide
SMILESCCn1c(CCC(=O)NC2CCSc3ccc(F)cc32)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C23H27FN4O3S2/c1-4-28-20-7-6-16(33(30,31)27(2)3)14-19(20)25-22(28)9-10-23(29)26-18-11-12-32-21-8-5-15(24)13-17(18)21/h5-8,13-14,18H,4,9-12H2,1-3H3,(H,26,29)
InChIKeyXRPRODDWYGUFRG-UHFFFAOYSA-N
MW490.63 g/mol
LogP3.73
Rot. Bonds7

About 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide

3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide (PubChem CID 55433092) has the molecular formula C23H27FN4O3S2 and a molecular weight of 490.63 g/mol. Its IUPAC name is 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide.

Molecular Properties

Compound Name3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide
PubChem CID55433092
Molecular FormulaC23H27FN4O3S2
Molecular Weight490.63 g/mol
Exact Mass490.15
IUPAC Name3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide
SMILESCCn1c(CCC(=O)NC2CCSc3ccc(F)cc32)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C23H27FN4O3S2/c1-4-28-20-7-6-16(33(30,31)27(2)3)14-19(20)25-22(28)9-10-23(29)26-18-11-12-32-21-8-5-15(24)13-17(18)21/h5-8,13-14,18H,4,9-12H2,1-3H3,(H,26,29)
InChIKeyXRPRODDWYGUFRG-UHFFFAOYSA-N
XLogP3.73
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 42977326
N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 40938134
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 25348157
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-methylpropanamide
CID 51156099
N-(2-amino-2-methylpropyl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 119630335
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-propylpropanamide
CID 24654503
N-cycloheptyl-3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 3899402
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-ethyl-N-(4-fluorophenyl)propanamide
CID 30997656
N-(1-benzylpiperidin-4-yl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 24559496
N-[(S)-cyano-(4-fluorophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 41029991
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N,N-dimethylpropanamide
CID 46652516
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide?
The IUPAC name of 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide (CID 55433092) is 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide.
What is the SMILES notation for 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide?
The canonical SMILES for 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide is CCn1c(CCC(=O)NC2CCSc3ccc(F)cc32)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide?
The InChIKey is XRPRODDWYGUFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3S2/c1-4-28-20-7-6-16(33(30,31)27(2)3)14-19(20)25-22(28)9-10-23(29)26-18-11-12-32-21-8-5-15(24)13-17(18)21/h5-8,13-14,18H,4,9-12H2,1-3H3,(H,26,29).
What are the key properties of 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide?
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide has a molecular weight of 490.63 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide is sourced from PubChem (CID 55433092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).