N-(5-tert-butyl-3H-pyrrol-2-yl)-3-[(4-fluorophenyl)sulfonylmethyl]benzamide

C22H23FN2O3S — CID 158786297

IUPACN-(5-tert-butyl-3H-pyrrol-2-yl)-3-[(4-fluorophenyl)sulfonylmethyl]benzamide
SMILESCC(C)(C)C1=CCC(NC(=O)c2cccc(CS(=O)(=O)c3ccc(F)cc3)c2)=N1
InChIInChI=1S/C22H23FN2O3S/c1-22(2,3)19-11-12-20(24-19)25-21(26)16-6-4-5-15(13-16)14-29(27,28)18-9-7-17(23)8-10-18/h4-11,13H,12,14H2,1-3H3,(H,24,25,26)
InChIKeyIRSMVVUVCPYZTL-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.26
Rot. Bonds4

About N-(5-tert-butyl-3H-pyrrol-2-yl)-3-[(4-fluorophenyl)sulfonylmethyl]benzamide

N-(5-tert-butyl-3H-pyrrol-2-yl)-3-[(4-fluorophenyl)sulfonylmethyl]benzamide (PubChem CID 158786297) has the molecular formula C22H23FN2O3S and a molecular weight of 414.50 g/mol. Its IUPAC name is N-(5-tert-butyl-3H-pyrrol-2-yl)-3-[(4-fluorophenyl)sulfonylmethyl]benzamide.

Molecular Properties

Compound NameN-(5-tert-butyl-3H-pyrrol-2-yl)-3-[(4-fluorophenyl)sulfonylmethyl]benzamide
PubChem CID158786297
Molecular FormulaC22H23FN2O3S
Molecular Weight414.50 g/mol
Exact Mass414.14
IUPAC NameN-(5-tert-butyl-3H-pyrrol-2-yl)-3-[(4-fluorophenyl)sulfonylmethyl]benzamide
SMILESCC(C)(C)C1=CCC(NC(=O)c2cccc(CS(=O)(=O)c3ccc(F)cc3)c2)=N1
InChIInChI=1S/C22H23FN2O3S/c1-22(2,3)19-11-12-20(24-19)25-21(26)16-6-4-5-15(13-16)14-29(27,28)18-9-7-17(23)8-10-18/h4-11,13H,12,14H2,1-3H3,(H,24,25,26)
InChIKeyIRSMVVUVCPYZTL-UHFFFAOYSA-N
XLogP4.26
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-3H-pyrrol-2-yl)-3-[(4-fluorophenyl)sulfonylmethyl]benzamide?
The IUPAC name of N-(5-tert-butyl-3H-pyrrol-2-yl)-3-[(4-fluorophenyl)sulfonylmethyl]benzamide (CID 158786297) is N-(5-tert-butyl-3H-pyrrol-2-yl)-3-[(4-fluorophenyl)sulfonylmethyl]benzamide.
What is the SMILES notation for N-(5-tert-butyl-3H-pyrrol-2-yl)-3-[(4-fluorophenyl)sulfonylmethyl]benzamide?
The canonical SMILES for N-(5-tert-butyl-3H-pyrrol-2-yl)-3-[(4-fluorophenyl)sulfonylmethyl]benzamide is CC(C)(C)C1=CCC(NC(=O)c2cccc(CS(=O)(=O)c3ccc(F)cc3)c2)=N1.
What is the InChIKey of N-(5-tert-butyl-3H-pyrrol-2-yl)-3-[(4-fluorophenyl)sulfonylmethyl]benzamide?
The InChIKey is IRSMVVUVCPYZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3S/c1-22(2,3)19-11-12-20(24-19)25-21(26)16-6-4-5-15(13-16)14-29(27,28)18-9-7-17(23)8-10-18/h4-11,13H,12,14H2,1-3H3,(H,24,25,26).
What are the key properties of N-(5-tert-butyl-3H-pyrrol-2-yl)-3-[(4-fluorophenyl)sulfonylmethyl]benzamide?
N-(5-tert-butyl-3H-pyrrol-2-yl)-3-[(4-fluorophenyl)sulfonylmethyl]benzamide has a molecular weight of 414.50 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-3H-pyrrol-2-yl)-3-[(4-fluorophenyl)sulfonylmethyl]benzamide is sourced from PubChem (CID 158786297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).