2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylacetamide

C19H21FN4O3S2 — CID 16556685

IUPAC2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylacetamide
SMILESCCn1c(SCC(=O)N(C)Cc2ccc(F)cc2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H21FN4O3S2/c1-3-24-17-9-8-15(29(21,26)27)10-16(17)22-19(24)28-12-18(25)23(2)11-13-4-6-14(20)7-5-13/h4-10H,3,11-12H2,1-2H3,(H2,21,26,27)
InChIKeyOGGLHJUTLBLPSP-UHFFFAOYSA-N
MW436.53 g/mol
LogP2.59
Rot. Bonds7

About 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylacetamide

2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylacetamide (PubChem CID 16556685) has the molecular formula C19H21FN4O3S2 and a molecular weight of 436.53 g/mol. Its IUPAC name is 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylacetamide
PubChem CID16556685
Molecular FormulaC19H21FN4O3S2
Molecular Weight436.53 g/mol
Exact Mass436.10
IUPAC Name2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylacetamide
SMILESCCn1c(SCC(=O)N(C)Cc2ccc(F)cc2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H21FN4O3S2/c1-3-24-17-9-8-15(29(21,26)27)10-16(17)22-19(24)28-12-18(25)23(2)11-13-4-6-14(20)7-5-13/h4-10H,3,11-12H2,1-2H3,(H2,21,26,27)
InChIKeyOGGLHJUTLBLPSP-UHFFFAOYSA-N
XLogP2.59
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 30798918
1-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
CID 40657595
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-propylacetamide
CID 7488097
butyl 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetate
CID 7488126
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7480908
2-(2-oxopropylsulfanyl)-1-propylbenzimidazole-5-sulfonamide
CID 40657918
methyl 5-[(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 7488115
N-ethyl-N-phenyl-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
CID 30799052
N-cyclohexyl-N-methyl-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
CID 46806531
ethyl 2-[[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 41472816
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N,N-dimethylacetamide
CID 7625078
N-benzyl-N-tert-butyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide
CID 16544116

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylacetamide (CID 16556685) is 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylacetamide is CCn1c(SCC(=O)N(C)Cc2ccc(F)cc2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
The InChIKey is OGGLHJUTLBLPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3S2/c1-3-24-17-9-8-15(29(21,26)27)10-16(17)22-19(24)28-12-18(25)23(2)11-13-4-6-14(20)7-5-13/h4-10H,3,11-12H2,1-2H3,(H2,21,26,27).
What are the key properties of 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylacetamide?
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylacetamide has a molecular weight of 436.53 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 16556685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).