3-nitro-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide

C21H20N6O5S — CID 3431064

IUPAC3-nitro-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20N6O5S/c28-20(15-4-9-18(19(14-15)27(29)30)26-12-1-2-13-26)24-16-5-7-17(8-6-16)33(31,32)25-21-22-10-3-11-23-21/h3-11,14H,1-2,12-13H2,(H,24,28)(H,22,23,25)
InChIKeyGPVLBQNLQISSLR-UHFFFAOYSA-N
MW468.50 g/mol
LogP3.04
Rot. Bonds7

About 3-nitro-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide

3-nitro-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide (PubChem CID 3431064) has the molecular formula C21H20N6O5S and a molecular weight of 468.50 g/mol. Its IUPAC name is 3-nitro-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-nitro-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide
PubChem CID3431064
Molecular FormulaC21H20N6O5S
Molecular Weight468.50 g/mol
Exact Mass468.12
IUPAC Name3-nitro-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20N6O5S/c28-20(15-4-9-18(19(14-15)27(29)30)26-12-1-2-13-26)24-16-5-7-17(8-6-16)33(31,32)25-21-22-10-3-11-23-21/h3-11,14H,1-2,12-13H2,(H,24,28)(H,22,23,25)
InChIKeyGPVLBQNLQISSLR-UHFFFAOYSA-N
XLogP3.04
TPSA147.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethylsulfonylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 39862343
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 55527532
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
3-nitro-4-pyrrolidin-1-yl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 38854366
3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide
CID 3307696
3-nitro-N-[3-(pyridin-2-ylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 60617220
4-morpholin-4-yl-3-nitro-N-pyrimidin-2-ylbenzamide
CID 23931407
3-nitro-4-piperidin-1-yl-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 8795452
4-morpholin-4-yl-3-nitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 4810767
2-[2-fluoro-4-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]phenyl]acetic acid
CID 122110139

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-nitro-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide (CID 3431064) is 3-nitro-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-nitro-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-nitro-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide is O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is GPVLBQNLQISSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O5S/c28-20(15-4-9-18(19(14-15)27(29)30)26-12-1-2-13-26)24-16-5-7-17(8-6-16)33(31,32)25-21-22-10-3-11-23-21/h3-11,14H,1-2,12-13H2,(H,24,28)(H,22,23,25).
What are the key properties of 3-nitro-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide?
3-nitro-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 468.50 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 3431064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).