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

C12H17N3O5S — CID 114798336

IUPAC2-[1-(4-amino-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
SMILESNc1ccc(S(=O)(=O)N2CCC(CCO)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5S/c13-11-2-1-10(7-12(11)15(17)18)21(19,20)14-5-3-9(8-14)4-6-16/h1-2,7,9,16H,3-6,8,13H2
InChIKeyRQVBNXKWDCTADD-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.57
Rot. Bonds5

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

2-[1-(4-amino-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol (PubChem CID 114798336) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[1-(4-amino-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[1-(4-amino-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
PubChem CID114798336
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name2-[1-(4-amino-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
SMILESNc1ccc(S(=O)(=O)N2CCC(CCO)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5S/c13-11-2-1-10(7-12(11)15(17)18)21(19,20)14-5-3-9(8-14)4-6-16/h1-2,7,9,16H,3-6,8,13H2
InChIKeyRQVBNXKWDCTADD-UHFFFAOYSA-N
XLogP0.57
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.57
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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Related Compounds

2-[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114799320
4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-nitroaniline
CID 64599394
2-[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 104626314
2-[1-(4-amino-3-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114796820
2-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenol
CID 114796751
4-(3-methoxypyrrolidin-1-yl)sulfonyl-2-nitroaniline
CID 103535330
2-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 115744905
4-(2-methylmorpholin-4-yl)sulfonyl-2-nitroaniline
CID 43348538
[1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 62061632
2-[1-[4-(aminomethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol
CID 114797364
2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]ethanol
CID 114797404
2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 102077480

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-amino-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol?
The IUPAC name of 2-[1-(4-amino-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol (CID 114798336) is 2-[1-(4-amino-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol.
What is the SMILES notation for 2-[1-(4-amino-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol?
The canonical SMILES for 2-[1-(4-amino-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol is Nc1ccc(S(=O)(=O)N2CCC(CCO)C2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[1-(4-amino-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol?
The InChIKey is RQVBNXKWDCTADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c13-11-2-1-10(7-12(11)15(17)18)21(19,20)14-5-3-9(8-14)4-6-16/h1-2,7,9,16H,3-6,8,13H2.
What are the key properties of 2-[1-(4-amino-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol?
2-[1-(4-amino-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol has a molecular weight of 315.35 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-amino-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol is sourced from PubChem (CID 114798336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).