3-(2-ethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline

C13H19N3O4S — CID 62164357

IUPAC3-(2-ethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline
SMILESCCC1CCCN1S(=O)(=O)c1cc(NC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-3-11-5-4-8-15(11)21(19,20)13-9-10(14-2)6-7-12(13)16(17)18/h6-7,9,11,14H,3-5,8H2,1-2H3
InChIKeyUFKUMINQXQLEJK-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.20
Rot. Bonds5

About 3-(2-ethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline

3-(2-ethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline (PubChem CID 62164357) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-(2-ethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline.

Molecular Properties

Compound Name3-(2-ethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline
PubChem CID62164357
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name3-(2-ethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline
SMILESCCC1CCCN1S(=O)(=O)c1cc(NC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-3-11-5-4-8-15(11)21(19,20)13-9-10(14-2)6-7-12(13)16(17)18/h6-7,9,11,14H,3-5,8H2,1-2H3
InChIKeyUFKUMINQXQLEJK-UHFFFAOYSA-N
XLogP2.20
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-(2-methylpyrrolidin-1-yl)sulfonyl-4-nitroaniline
CID 62164194
3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-methyl-4-nitroaniline
CID 62158787
1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-2-ethylpyrrolidine
CID 81041435
N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-4-nitroaniline
CID 62148626
3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline
CID 79179408
N-methyl-3-(3-methylmorpholin-4-yl)sulfonyl-4-nitroaniline
CID 62146794
N-methyl-3-morpholin-4-ylsulfonyl-4-nitroaniline
CID 62149643
[1-(4-hydrazinyl-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409810
[(2S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 79027928
N-methyl-1-[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]methanamine
CID 63250411
2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 2787058
3-(2-ethylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 115993347

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline?
The IUPAC name of 3-(2-ethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline (CID 62164357) is 3-(2-ethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline.
What is the SMILES notation for 3-(2-ethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline?
The canonical SMILES for 3-(2-ethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline is CCC1CCCN1S(=O)(=O)c1cc(NC)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-ethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline?
The InChIKey is UFKUMINQXQLEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-3-11-5-4-8-15(11)21(19,20)13-9-10(14-2)6-7-12(13)16(17)18/h6-7,9,11,14H,3-5,8H2,1-2H3.
What are the key properties of 3-(2-ethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline?
3-(2-ethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline has a molecular weight of 313.38 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline is sourced from PubChem (CID 62164357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).