N-[4-(cyclopropylsulfamoyl)phenyl]-3-ethyl-2-[2,2,2-trifluoro-1-hydroxy-1-[4-(hydroxymethyl)phenyl]ethyl]benzimidazole-5-carboxamide

C28H27F3N4O5S — CID 164940333

IUPACN-[4-(cyclopropylsulfamoyl)phenyl]-3-ethyl-2-[2,2,2-trifluoro-1-hydroxy-1-[4-(hydroxymethyl)phenyl]ethyl]benzimidazole-5-carboxamide
SMILESCCn1c(C(O)(c2ccc(CO)cc2)C(F)(F)F)nc2ccc(C(=O)Nc3ccc(S(=O)(=O)NC4CC4)cc3)cc21
InChIInChI=1S/C28H27F3N4O5S/c1-2-35-24-15-18(25(37)32-20-10-12-22(13-11-20)41(39,40)34-21-8-9-21)5-14-23(24)33-26(35)27(38,28(29,30)31)19-6-3-17(16-36)4-7-19/h3-7,10-15,21,34,36,38H,2,8-9,16H2,1H3,(H,32,37)
InChIKeyNLLUKWNTNHQIGU-UHFFFAOYSA-N
MW588.61 g/mol
LogP4.04
Rot. Bonds9

About N-[4-(cyclopropylsulfamoyl)phenyl]-3-ethyl-2-[2,2,2-trifluoro-1-hydroxy-1-[4-(hydroxymethyl)phenyl]ethyl]benzimidazole-5-carboxamide

N-[4-(cyclopropylsulfamoyl)phenyl]-3-ethyl-2-[2,2,2-trifluoro-1-hydroxy-1-[4-(hydroxymethyl)phenyl]ethyl]benzimidazole-5-carboxamide (PubChem CID 164940333) has the molecular formula C28H27F3N4O5S and a molecular weight of 588.61 g/mol. Its IUPAC name is N-[4-(cyclopropylsulfamoyl)phenyl]-3-ethyl-2-[2,2,2-trifluoro-1-hydroxy-1-[4-(hydroxymethyl)phenyl]ethyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(cyclopropylsulfamoyl)phenyl]-3-ethyl-2-[2,2,2-trifluoro-1-hydroxy-1-[4-(hydroxymethyl)phenyl]ethyl]benzimidazole-5-carboxamide
PubChem CID164940333
Molecular FormulaC28H27F3N4O5S
Molecular Weight588.61 g/mol
Exact Mass588.17
IUPAC NameN-[4-(cyclopropylsulfamoyl)phenyl]-3-ethyl-2-[2,2,2-trifluoro-1-hydroxy-1-[4-(hydroxymethyl)phenyl]ethyl]benzimidazole-5-carboxamide
SMILESCCn1c(C(O)(c2ccc(CO)cc2)C(F)(F)F)nc2ccc(C(=O)Nc3ccc(S(=O)(=O)NC4CC4)cc3)cc21
InChIInChI=1S/C28H27F3N4O5S/c1-2-35-24-15-18(25(37)32-20-10-12-22(13-11-20)41(39,40)34-21-8-9-21)5-14-23(24)33-26(35)27(38,28(29,30)31)19-6-3-17(16-36)4-7-19/h3-7,10-15,21,34,36,38H,2,8-9,16H2,1H3,(H,32,37)
InChIKeyNLLUKWNTNHQIGU-UHFFFAOYSA-N
XLogP4.04
TPSA133.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.61
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopropylsulfamoyl)phenyl]-3-ethyl-2-[2,2,2-trifluoro-1-hydroxy-1-[4-(hydroxymethyl)phenyl]ethyl]benzimidazole-5-carboxamide?
The IUPAC name of N-[4-(cyclopropylsulfamoyl)phenyl]-3-ethyl-2-[2,2,2-trifluoro-1-hydroxy-1-[4-(hydroxymethyl)phenyl]ethyl]benzimidazole-5-carboxamide (CID 164940333) is N-[4-(cyclopropylsulfamoyl)phenyl]-3-ethyl-2-[2,2,2-trifluoro-1-hydroxy-1-[4-(hydroxymethyl)phenyl]ethyl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-(cyclopropylsulfamoyl)phenyl]-3-ethyl-2-[2,2,2-trifluoro-1-hydroxy-1-[4-(hydroxymethyl)phenyl]ethyl]benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-(cyclopropylsulfamoyl)phenyl]-3-ethyl-2-[2,2,2-trifluoro-1-hydroxy-1-[4-(hydroxymethyl)phenyl]ethyl]benzimidazole-5-carboxamide is CCn1c(C(O)(c2ccc(CO)cc2)C(F)(F)F)nc2ccc(C(=O)Nc3ccc(S(=O)(=O)NC4CC4)cc3)cc21.
What is the InChIKey of N-[4-(cyclopropylsulfamoyl)phenyl]-3-ethyl-2-[2,2,2-trifluoro-1-hydroxy-1-[4-(hydroxymethyl)phenyl]ethyl]benzimidazole-5-carboxamide?
The InChIKey is NLLUKWNTNHQIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O5S/c1-2-35-24-15-18(25(37)32-20-10-12-22(13-11-20)41(39,40)34-21-8-9-21)5-14-23(24)33-26(35)27(38,28(29,30)31)19-6-3-17(16-36)4-7-19/h3-7,10-15,21,34,36,38H,2,8-9,16H2,1H3,(H,32,37).
What are the key properties of N-[4-(cyclopropylsulfamoyl)phenyl]-3-ethyl-2-[2,2,2-trifluoro-1-hydroxy-1-[4-(hydroxymethyl)phenyl]ethyl]benzimidazole-5-carboxamide?
N-[4-(cyclopropylsulfamoyl)phenyl]-3-ethyl-2-[2,2,2-trifluoro-1-hydroxy-1-[4-(hydroxymethyl)phenyl]ethyl]benzimidazole-5-carboxamide has a molecular weight of 588.61 g/mol, XLogP of 4.04, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclopropylsulfamoyl)phenyl]-3-ethyl-2-[2,2,2-trifluoro-1-hydroxy-1-[4-(hydroxymethyl)phenyl]ethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 164940333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).