2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide

C21H21FN6O3S2 — CID 36610820

IUPAC2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide
SMILESCCn1c(SCC(=O)Nc2cc(C)nn2-c2ccc(F)cc2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H21FN6O3S2/c1-3-27-18-9-8-16(33(23,30)31)11-17(18)24-21(27)32-12-20(29)25-19-10-13(2)26-28(19)15-6-4-14(22)5-7-15/h4-11H,3,12H2,1-2H3,(H,25,29)(H2,23,30,31)
InChIKeyCCTLNLOCTSVWNB-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.07
Rot. Bonds7

About 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide

2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide (PubChem CID 36610820) has the molecular formula C21H21FN6O3S2 and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide
PubChem CID36610820
Molecular FormulaC21H21FN6O3S2
Molecular Weight488.57 g/mol
Exact Mass488.11
IUPAC Name2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide
SMILESCCn1c(SCC(=O)Nc2cc(C)nn2-c2ccc(F)cc2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H21FN6O3S2/c1-3-27-18-9-8-16(33(23,30)31)11-17(18)24-21(27)32-12-20(29)25-19-10-13(2)26-28(19)15-6-4-14(22)5-7-15/h4-11H,3,12H2,1-2H3,(H,25,29)(H2,23,30,31)
InChIKeyCCTLNLOCTSVWNB-UHFFFAOYSA-N
XLogP3.07
TPSA124.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide?
The IUPAC name of 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide (CID 36610820) is 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide.
What is the SMILES notation for 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide?
The canonical SMILES for 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide is CCn1c(SCC(=O)Nc2cc(C)nn2-c2ccc(F)cc2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide?
The InChIKey is CCTLNLOCTSVWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3S2/c1-3-27-18-9-8-16(33(23,30)31)11-17(18)24-21(27)32-12-20(29)25-19-10-13(2)26-28(19)15-6-4-14(22)5-7-15/h4-11H,3,12H2,1-2H3,(H,25,29)(H2,23,30,31).
What are the key properties of 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide?
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide has a molecular weight of 488.57 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]acetamide is sourced from PubChem (CID 36610820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).