N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline

C12H17N3O4S — CID 18074536

IUPACN-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
SMILESCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C12H17N3O4S/c1-2-13-11-6-5-10(15(16)17)9-12(11)20(18,19)14-7-3-4-8-14/h5-6,9,13H,2-4,7-8H2,1H3
InChIKeyRKLZFILYDYAFGO-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.81
Rot. Bonds5

About N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline

N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline (PubChem CID 18074536) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
PubChem CID18074536
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC NameN-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
SMILESCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C12H17N3O4S/c1-2-13-11-6-5-10(15(16)17)9-12(11)20(18,19)14-7-3-4-8-14/h5-6,9,13H,2-4,7-8H2,1H3
InChIKeyRKLZFILYDYAFGO-UHFFFAOYSA-N
XLogP1.81
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.81
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

4-nitro-N-(2-pyrazol-1-ylethyl)-2-pyrrolidin-1-ylsulfonylaniline
CID 133270385
N-[(2-methylphenyl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18190437
N-(4-methylphenyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18095005
N'-naphthalen-1-yl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)ethane-1,2-diamine
CID 4789527
N-[3-(2-methoxyethoxy)propyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18207941
N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine
CID 18074906
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
4-nitro-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline
CID 51160226
2-(azepan-1-ylsulfonyl)-N-(cycloheptylideneamino)-4-nitroaniline
CID 4086650
N-[2-(3-fluorophenyl)ethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 34044359
N-(3-ethylsulfinylcyclohexyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 133338058
2-(ethylamino)-5-nitro-N-propan-2-ylbenzenesulfonamide
CID 62148796

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline (CID 18074536) is N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline is CCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is RKLZFILYDYAFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-2-13-11-6-5-10(15(16)17)9-12(11)20(18,19)14-7-3-4-8-14/h5-6,9,13H,2-4,7-8H2,1H3.
What are the key properties of N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline?
N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 299.35 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 18074536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).