2-(2-chloro-4-fluorophenyl)-N-[2-[4-(ethylsulfonylamino)phenyl]ethyl]-7-hydroxy-1H-benzimidazole-4-carboxamide

C24H22ClFN4O4S — CID 45272193

IUPAC2-(2-chloro-4-fluorophenyl)-N-[2-[4-(ethylsulfonylamino)phenyl]ethyl]-7-hydroxy-1H-benzimidazole-4-carboxamide
SMILESCCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4Cl)nc23)cc1
InChIInChI=1S/C24H22ClFN4O4S/c1-2-35(33,34)30-16-6-3-14(4-7-16)11-12-27-24(32)18-9-10-20(31)22-21(18)28-23(29-22)17-8-5-15(26)13-19(17)25/h3-10,13,30-31H,2,11-12H2,1H3,(H,27,32)(H,28,29)
InChIKeyPXEZOJKTOICTIV-UHFFFAOYSA-N
MW516.98 g/mol
LogP4.46
Rot. Bonds8

About 2-(2-chloro-4-fluorophenyl)-N-[2-[4-(ethylsulfonylamino)phenyl]ethyl]-7-hydroxy-1H-benzimidazole-4-carboxamide

2-(2-chloro-4-fluorophenyl)-N-[2-[4-(ethylsulfonylamino)phenyl]ethyl]-7-hydroxy-1H-benzimidazole-4-carboxamide (PubChem CID 45272193) has the molecular formula C24H22ClFN4O4S and a molecular weight of 516.98 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-N-[2-[4-(ethylsulfonylamino)phenyl]ethyl]-7-hydroxy-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-N-[2-[4-(ethylsulfonylamino)phenyl]ethyl]-7-hydroxy-1H-benzimidazole-4-carboxamide
PubChem CID45272193
Molecular FormulaC24H22ClFN4O4S
Molecular Weight516.98 g/mol
Exact Mass516.10
IUPAC Name2-(2-chloro-4-fluorophenyl)-N-[2-[4-(ethylsulfonylamino)phenyl]ethyl]-7-hydroxy-1H-benzimidazole-4-carboxamide
SMILESCCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4Cl)nc23)cc1
InChIInChI=1S/C24H22ClFN4O4S/c1-2-35(33,34)30-16-6-3-14(4-7-16)11-12-27-24(32)18-9-10-20(31)22-21(18)28-23(29-22)17-8-5-15(26)13-19(17)25/h3-10,13,30-31H,2,11-12H2,1H3,(H,27,32)(H,28,29)
InChIKeyPXEZOJKTOICTIV-UHFFFAOYSA-N
XLogP4.46
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.98
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-N-[2-[4-(ethylsulfonylamino)phenyl]ethyl]-7-hydroxy-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-N-[2-[4-(ethylsulfonylamino)phenyl]ethyl]-7-hydroxy-1H-benzimidazole-4-carboxamide (CID 45272193) is 2-(2-chloro-4-fluorophenyl)-N-[2-[4-(ethylsulfonylamino)phenyl]ethyl]-7-hydroxy-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-N-[2-[4-(ethylsulfonylamino)phenyl]ethyl]-7-hydroxy-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-N-[2-[4-(ethylsulfonylamino)phenyl]ethyl]-7-hydroxy-1H-benzimidazole-4-carboxamide is CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4Cl)nc23)cc1.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-N-[2-[4-(ethylsulfonylamino)phenyl]ethyl]-7-hydroxy-1H-benzimidazole-4-carboxamide?
The InChIKey is PXEZOJKTOICTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O4S/c1-2-35(33,34)30-16-6-3-14(4-7-16)11-12-27-24(32)18-9-10-20(31)22-21(18)28-23(29-22)17-8-5-15(26)13-19(17)25/h3-10,13,30-31H,2,11-12H2,1H3,(H,27,32)(H,28,29).
What are the key properties of 2-(2-chloro-4-fluorophenyl)-N-[2-[4-(ethylsulfonylamino)phenyl]ethyl]-7-hydroxy-1H-benzimidazole-4-carboxamide?
2-(2-chloro-4-fluorophenyl)-N-[2-[4-(ethylsulfonylamino)phenyl]ethyl]-7-hydroxy-1H-benzimidazole-4-carboxamide has a molecular weight of 516.98 g/mol, XLogP of 4.46, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-N-[2-[4-(ethylsulfonylamino)phenyl]ethyl]-7-hydroxy-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 45272193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).