N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-4-nitrobenzamide

C20H23N3O5S — CID 18574926

IUPACN-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-4-nitrobenzamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H23N3O5S/c1-14-5-6-15(2)19(12-14)29(27,28)22-11-3-4-18(22)13-21-20(24)16-7-9-17(10-8-16)23(25)26/h5-10,12,18H,3-4,11,13H2,1-2H3,(H,21,24)
InChIKeyVTDGFFFDPIEHAR-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.79
Rot. Bonds6

About N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-4-nitrobenzamide

N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-4-nitrobenzamide (PubChem CID 18574926) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-4-nitrobenzamide
PubChem CID18574926
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC NameN-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-4-nitrobenzamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H23N3O5S/c1-14-5-6-15(2)19(12-14)29(27,28)22-11-3-4-18(22)13-21-20(24)16-7-9-17(10-8-16)23(25)26/h5-10,12,18H,3-4,11,13H2,1-2H3,(H,21,24)
InChIKeyVTDGFFFDPIEHAR-UHFFFAOYSA-N
XLogP2.79
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-4-nitrobenzamide?
The IUPAC name of N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-4-nitrobenzamide (CID 18574926) is N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-4-nitrobenzamide.
What is the SMILES notation for N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-4-nitrobenzamide?
The canonical SMILES for N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-4-nitrobenzamide is Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-4-nitrobenzamide?
The InChIKey is VTDGFFFDPIEHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-14-5-6-15(2)19(12-14)29(27,28)22-11-3-4-18(22)13-21-20(24)16-7-9-17(10-8-16)23(25)26/h5-10,12,18H,3-4,11,13H2,1-2H3,(H,21,24).
What are the key properties of N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-4-nitrobenzamide?
N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-4-nitrobenzamide has a molecular weight of 417.49 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-4-nitrobenzamide is sourced from PubChem (CID 18574926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).