4-(3-methoxypyrrolidin-1-yl)sulfonyl-2-nitroaniline

C11H15N3O5S — CID 103535330

IUPAC4-(3-methoxypyrrolidin-1-yl)sulfonyl-2-nitroaniline
SMILESCOC1CCN(S(=O)(=O)c2ccc(N)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C11H15N3O5S/c1-19-8-4-5-13(7-8)20(17,18)9-2-3-10(12)11(6-9)14(15)16/h2-3,6,8H,4-5,7,12H2,1H3
InChIKeyNUWUWUYHQBMBCD-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.59
Rot. Bonds4

About 4-(3-methoxypyrrolidin-1-yl)sulfonyl-2-nitroaniline

4-(3-methoxypyrrolidin-1-yl)sulfonyl-2-nitroaniline (PubChem CID 103535330) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is 4-(3-methoxypyrrolidin-1-yl)sulfonyl-2-nitroaniline.

Molecular Properties

Compound Name4-(3-methoxypyrrolidin-1-yl)sulfonyl-2-nitroaniline
PubChem CID103535330
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name4-(3-methoxypyrrolidin-1-yl)sulfonyl-2-nitroaniline
SMILESCOC1CCN(S(=O)(=O)c2ccc(N)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C11H15N3O5S/c1-19-8-4-5-13(7-8)20(17,18)9-2-3-10(12)11(6-9)14(15)16/h2-3,6,8H,4-5,7,12H2,1H3
InChIKeyNUWUWUYHQBMBCD-UHFFFAOYSA-N
XLogP0.59
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.59
H-Bond Donors ≤ 51
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

4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-nitroaniline
CID 64599394
4-(3-methoxypyrrolidin-1-yl)sulfonyl-3-nitroaniline
CID 103538293
2-[1-(4-amino-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114798336
4-(2-methylmorpholin-4-yl)sulfonyl-2-nitroaniline
CID 43348538
1-(3,4-dimethoxyphenyl)sulfonyl-3-methoxypyrrolidine
CID 108781072
3-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 108781063
2-fluoro-4-(4-methoxypiperidin-1-yl)sulfonylaniline
CID 82844541
1-(3-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine
CID 131912181
6-(3-methoxypyrrolidin-1-yl)sulfonylquinolin-2-amine
CID 103538322
1-(2-chloro-5-nitrophenyl)sulfonyl-3-methoxypyrrolidine
CID 103532779
1-(4-fluorophenyl)sulfonyl-3-methoxypyrrolidine
CID 108781060
2-bromo-5-(4-methoxypiperidin-1-yl)sulfonylaniline
CID 115328758

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypyrrolidin-1-yl)sulfonyl-2-nitroaniline?
The IUPAC name of 4-(3-methoxypyrrolidin-1-yl)sulfonyl-2-nitroaniline (CID 103535330) is 4-(3-methoxypyrrolidin-1-yl)sulfonyl-2-nitroaniline.
What is the SMILES notation for 4-(3-methoxypyrrolidin-1-yl)sulfonyl-2-nitroaniline?
The canonical SMILES for 4-(3-methoxypyrrolidin-1-yl)sulfonyl-2-nitroaniline is COC1CCN(S(=O)(=O)c2ccc(N)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 4-(3-methoxypyrrolidin-1-yl)sulfonyl-2-nitroaniline?
The InChIKey is NUWUWUYHQBMBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S/c1-19-8-4-5-13(7-8)20(17,18)9-2-3-10(12)11(6-9)14(15)16/h2-3,6,8H,4-5,7,12H2,1H3.
What are the key properties of 4-(3-methoxypyrrolidin-1-yl)sulfonyl-2-nitroaniline?
4-(3-methoxypyrrolidin-1-yl)sulfonyl-2-nitroaniline has a molecular weight of 301.32 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypyrrolidin-1-yl)sulfonyl-2-nitroaniline is sourced from PubChem (CID 103535330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).