[4-[(1-phenylpyrrolidin-3-yl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate

C24H23N3O6S — CID 46441595

IUPAC[4-[(1-phenylpyrrolidin-3-yl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
SMILESO=C(NCC1CCN(c2ccccc2)C1)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H23N3O6S/c28-24(25-16-18-13-14-26(17-18)20-5-2-1-3-6-20)19-9-11-22(12-10-19)33-34(31,32)23-8-4-7-21(15-23)27(29)30/h1-12,15,18H,13-14,16-17H2,(H,25,28)
InChIKeyQXLNXFZLHASKOC-UHFFFAOYSA-N
MW481.53 g/mol
LogP3.62
Rot. Bonds8

About [4-[(1-phenylpyrrolidin-3-yl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate

[4-[(1-phenylpyrrolidin-3-yl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate (PubChem CID 46441595) has the molecular formula C24H23N3O6S and a molecular weight of 481.53 g/mol. Its IUPAC name is [4-[(1-phenylpyrrolidin-3-yl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[(1-phenylpyrrolidin-3-yl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
PubChem CID46441595
Molecular FormulaC24H23N3O6S
Molecular Weight481.53 g/mol
Exact Mass481.13
IUPAC Name[4-[(1-phenylpyrrolidin-3-yl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
SMILESO=C(NCC1CCN(c2ccccc2)C1)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H23N3O6S/c28-24(25-16-18-13-14-26(17-18)20-5-2-1-3-6-20)19-9-11-22(12-10-19)33-34(31,32)23-8-4-7-21(15-23)27(29)30/h1-12,15,18H,13-14,16-17H2,(H,25,28)
InChIKeyQXLNXFZLHASKOC-UHFFFAOYSA-N
XLogP3.62
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-nitro-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]benzamide
CID 38442258
N-[(1-phenylpyrrolidin-3-yl)methyl]-4-(phenylsulfamoyl)benzamide
CID 46403235
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
1-(3-nitrophenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazole-3-carboxamide
CID 55678999
4-[methoxy(methyl)sulfamoyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 55652196
[4-(4-benzoylpiperazine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate
CID 31188132
[4-[(2-methyl-2-piperidin-1-ylpropyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55335789
[4-[(3-fluorophenyl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55577153
4-(methanesulfonamido)-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 47026976
3-fluoro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 42957565
N-[(1-phenylpyrrolidin-3-yl)methyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 55652238
[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 67148678

Frequently Asked Questions

What is the IUPAC name of [4-[(1-phenylpyrrolidin-3-yl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate?
The IUPAC name of [4-[(1-phenylpyrrolidin-3-yl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate (CID 46441595) is [4-[(1-phenylpyrrolidin-3-yl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate.
What is the SMILES notation for [4-[(1-phenylpyrrolidin-3-yl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate?
The canonical SMILES for [4-[(1-phenylpyrrolidin-3-yl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate is O=C(NCC1CCN(c2ccccc2)C1)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [4-[(1-phenylpyrrolidin-3-yl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate?
The InChIKey is QXLNXFZLHASKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6S/c28-24(25-16-18-13-14-26(17-18)20-5-2-1-3-6-20)19-9-11-22(12-10-19)33-34(31,32)23-8-4-7-21(15-23)27(29)30/h1-12,15,18H,13-14,16-17H2,(H,25,28).
What are the key properties of [4-[(1-phenylpyrrolidin-3-yl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate?
[4-[(1-phenylpyrrolidin-3-yl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate has a molecular weight of 481.53 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-phenylpyrrolidin-3-yl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate is sourced from PubChem (CID 46441595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).