3-nitro-N-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide

C21H25N3O5S — CID 18574848

IUPAC3-nitro-N-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCCC2CNC(=O)c2cccc([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C21H25N3O5S/c1-14-10-15(2)20(16(3)11-14)30(28,29)23-9-5-8-19(23)13-22-21(25)17-6-4-7-18(12-17)24(26)27/h4,6-7,10-12,19H,5,8-9,13H2,1-3H3,(H,22,25)
InChIKeyZBCIQGTYGSVRSZ-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.10
Rot. Bonds6

About 3-nitro-N-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide

3-nitro-N-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide (PubChem CID 18574848) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 3-nitro-N-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide
PubChem CID18574848
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name3-nitro-N-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCCC2CNC(=O)c2cccc([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C21H25N3O5S/c1-14-10-15(2)20(16(3)11-14)30(28,29)23-9-5-8-19(23)13-22-21(25)17-6-4-7-18(12-17)24(26)27/h4,6-7,10-12,19H,5,8-9,13H2,1-3H3,(H,22,25)
InChIKeyZBCIQGTYGSVRSZ-UHFFFAOYSA-N
XLogP3.10
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.10
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 3-nitro-N-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide?
The IUPAC name of 3-nitro-N-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide (CID 18574848) is 3-nitro-N-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide.
What is the SMILES notation for 3-nitro-N-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide?
The canonical SMILES for 3-nitro-N-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide is Cc1cc(C)c(S(=O)(=O)N2CCCC2CNC(=O)c2cccc([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of 3-nitro-N-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide?
The InChIKey is ZBCIQGTYGSVRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-14-10-15(2)20(16(3)11-14)30(28,29)23-9-5-8-19(23)13-22-21(25)17-6-4-7-18(12-17)24(26)27/h4,6-7,10-12,19H,5,8-9,13H2,1-3H3,(H,22,25).
What are the key properties of 3-nitro-N-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide?
3-nitro-N-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide has a molecular weight of 431.51 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 18574848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).