5-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide

C22H28N4O5S — CID 55466291

IUPAC5-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide
SMILESCC(C)NS(=O)(=O)Cc1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)cc1
InChIInChI=1S/C22H28N4O5S/c1-16(2)24-32(30,31)15-18-7-5-17(6-8-18)14-23-22(27)20-13-19(26(28)29)9-10-21(20)25-11-3-4-12-25/h5-10,13,16,24H,3-4,11-12,14-15H2,1-2H3,(H,23,27)
InChIKeyASDDBTHZLBURBG-UHFFFAOYSA-N
MW460.56 g/mol
LogP2.95
Rot. Bonds9

About 5-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide

5-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide (PubChem CID 55466291) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is 5-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide
PubChem CID55466291
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC Name5-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide
SMILESCC(C)NS(=O)(=O)Cc1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)cc1
InChIInChI=1S/C22H28N4O5S/c1-16(2)24-32(30,31)15-18-7-5-17(6-8-18)14-23-22(27)20-13-19(26(28)29)9-10-21(20)25-11-3-4-12-25/h5-10,13,16,24H,3-4,11-12,14-15H2,1-2H3,(H,23,27)
InChIKeyASDDBTHZLBURBG-UHFFFAOYSA-N
XLogP2.95
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxypropyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 78800109
5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-piperidin-1-ylbenzamide
CID 26378988
2-(4-methylpiperidin-1-yl)-5-nitro-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]benzamide
CID 46582038
N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 4593674
N-[(3-fluorophenyl)methyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 55595706
N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 49391007
5-nitro-N-(2-phenylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 55337765
5-nitro-N-[[3-(phenylmethoxymethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide
CID 60556393
N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 55961980
N-[3-(butan-2-ylamino)-3-oxopropyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 55948412
5-(dimethylsulfamoyl)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 26880620
N-[(3,5-dimethoxyphenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 55595517

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide (CID 55466291) is 5-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide is CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)cc1.
What is the InChIKey of 5-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide?
The InChIKey is ASDDBTHZLBURBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S/c1-16(2)24-32(30,31)15-18-7-5-17(6-8-18)14-23-22(27)20-13-19(26(28)29)9-10-21(20)25-11-3-4-12-25/h5-10,13,16,24H,3-4,11-12,14-15H2,1-2H3,(H,23,27).
What are the key properties of 5-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide?
5-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide has a molecular weight of 460.56 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 55466291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).