N-(2-amino-4-fluorophenyl)-4-[(1-methylbenzimidazol-2-yl)sulfonylmethyl]benzamide

C22H19FN4O3S — CID 58926766

IUPACN-(2-amino-4-fluorophenyl)-4-[(1-methylbenzimidazol-2-yl)sulfonylmethyl]benzamide
SMILESCn1c(S(=O)(=O)Cc2ccc(C(=O)Nc3ccc(F)cc3N)cc2)nc2ccccc21
InChIInChI=1S/C22H19FN4O3S/c1-27-20-5-3-2-4-19(20)26-22(27)31(29,30)13-14-6-8-15(9-7-14)21(28)25-18-11-10-16(23)12-17(18)24/h2-12H,13,24H2,1H3,(H,25,28)
InChIKeyGRYVENXZXULIGE-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.52
Rot. Bonds5

About N-(2-amino-4-fluorophenyl)-4-[(1-methylbenzimidazol-2-yl)sulfonylmethyl]benzamide

N-(2-amino-4-fluorophenyl)-4-[(1-methylbenzimidazol-2-yl)sulfonylmethyl]benzamide (PubChem CID 58926766) has the molecular formula C22H19FN4O3S and a molecular weight of 438.48 g/mol. Its IUPAC name is N-(2-amino-4-fluorophenyl)-4-[(1-methylbenzimidazol-2-yl)sulfonylmethyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-4-fluorophenyl)-4-[(1-methylbenzimidazol-2-yl)sulfonylmethyl]benzamide
PubChem CID58926766
Molecular FormulaC22H19FN4O3S
Molecular Weight438.48 g/mol
Exact Mass438.12
IUPAC NameN-(2-amino-4-fluorophenyl)-4-[(1-methylbenzimidazol-2-yl)sulfonylmethyl]benzamide
SMILESCn1c(S(=O)(=O)Cc2ccc(C(=O)Nc3ccc(F)cc3N)cc2)nc2ccccc21
InChIInChI=1S/C22H19FN4O3S/c1-27-20-5-3-2-4-19(20)26-22(27)31(29,30)13-14-6-8-15(9-7-14)21(28)25-18-11-10-16(23)12-17(18)24/h2-12H,13,24H2,1H3,(H,25,28)
InChIKeyGRYVENXZXULIGE-UHFFFAOYSA-N
XLogP3.52
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-fluorophenyl)-4-[(1-methylbenzimidazol-2-yl)sulfonylmethyl]benzamide?
The IUPAC name of N-(2-amino-4-fluorophenyl)-4-[(1-methylbenzimidazol-2-yl)sulfonylmethyl]benzamide (CID 58926766) is N-(2-amino-4-fluorophenyl)-4-[(1-methylbenzimidazol-2-yl)sulfonylmethyl]benzamide.
What is the SMILES notation for N-(2-amino-4-fluorophenyl)-4-[(1-methylbenzimidazol-2-yl)sulfonylmethyl]benzamide?
The canonical SMILES for N-(2-amino-4-fluorophenyl)-4-[(1-methylbenzimidazol-2-yl)sulfonylmethyl]benzamide is Cn1c(S(=O)(=O)Cc2ccc(C(=O)Nc3ccc(F)cc3N)cc2)nc2ccccc21.
What is the InChIKey of N-(2-amino-4-fluorophenyl)-4-[(1-methylbenzimidazol-2-yl)sulfonylmethyl]benzamide?
The InChIKey is GRYVENXZXULIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3S/c1-27-20-5-3-2-4-19(20)26-22(27)31(29,30)13-14-6-8-15(9-7-14)21(28)25-18-11-10-16(23)12-17(18)24/h2-12H,13,24H2,1H3,(H,25,28).
What are the key properties of N-(2-amino-4-fluorophenyl)-4-[(1-methylbenzimidazol-2-yl)sulfonylmethyl]benzamide?
N-(2-amino-4-fluorophenyl)-4-[(1-methylbenzimidazol-2-yl)sulfonylmethyl]benzamide has a molecular weight of 438.48 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-fluorophenyl)-4-[(1-methylbenzimidazol-2-yl)sulfonylmethyl]benzamide is sourced from PubChem (CID 58926766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).