[1-(2-amino-4-nitrophenyl)sulfonylpyrrolidin-3-yl]methanol

C11H15N3O5S — CID 115966948

IUPAC[1-(2-amino-4-nitrophenyl)sulfonylpyrrolidin-3-yl]methanol
SMILESNc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCC(CO)C1
InChIInChI=1S/C11H15N3O5S/c12-10-5-9(14(16)17)1-2-11(10)20(18,19)13-4-3-8(6-13)7-15/h1-2,5,8,15H,3-4,6-7,12H2
InChIKeyUJICSUATDCYZPM-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.18
Rot. Bonds4

About [1-(2-amino-4-nitrophenyl)sulfonylpyrrolidin-3-yl]methanol

[1-(2-amino-4-nitrophenyl)sulfonylpyrrolidin-3-yl]methanol (PubChem CID 115966948) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is [1-(2-amino-4-nitrophenyl)sulfonylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-(2-amino-4-nitrophenyl)sulfonylpyrrolidin-3-yl]methanol
PubChem CID115966948
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name[1-(2-amino-4-nitrophenyl)sulfonylpyrrolidin-3-yl]methanol
SMILESNc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCC(CO)C1
InChIInChI=1S/C11H15N3O5S/c12-10-5-9(14(16)17)1-2-11(10)20(18,19)13-4-3-8(6-13)7-15/h1-2,5,8,15H,3-4,6-7,12H2
InChIKeyUJICSUATDCYZPM-UHFFFAOYSA-N
XLogP0.18
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 [1-(2-amino-4-nitrophenyl)sulfonylpyrrolidin-3-yl]methanol?
The IUPAC name of [1-(2-amino-4-nitrophenyl)sulfonylpyrrolidin-3-yl]methanol (CID 115966948) is [1-(2-amino-4-nitrophenyl)sulfonylpyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-(2-amino-4-nitrophenyl)sulfonylpyrrolidin-3-yl]methanol?
The canonical SMILES for [1-(2-amino-4-nitrophenyl)sulfonylpyrrolidin-3-yl]methanol is Nc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCC(CO)C1.
What is the InChIKey of [1-(2-amino-4-nitrophenyl)sulfonylpyrrolidin-3-yl]methanol?
The InChIKey is UJICSUATDCYZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S/c12-10-5-9(14(16)17)1-2-11(10)20(18,19)13-4-3-8(6-13)7-15/h1-2,5,8,15H,3-4,6-7,12H2.
What are the key properties of [1-(2-amino-4-nitrophenyl)sulfonylpyrrolidin-3-yl]methanol?
[1-(2-amino-4-nitrophenyl)sulfonylpyrrolidin-3-yl]methanol has a molecular weight of 301.32 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-amino-4-nitrophenyl)sulfonylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 115966948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).