2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide

C15H21N3O6S — CID 4811921

IUPAC2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O6S/c1-11(2)16-15(19)10-24-14-6-5-12(9-13(14)18(20)21)25(22,23)17-7-3-4-8-17/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,16,19)
InChIKeyAPDRLXIFLPFQCJ-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.28
Rot. Bonds7

About 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide

2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide (PubChem CID 4811921) has the molecular formula C15H21N3O6S and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide
PubChem CID4811921
Molecular FormulaC15H21N3O6S
Molecular Weight371.42 g/mol
Exact Mass371.12
IUPAC Name2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O6S/c1-11(2)16-15(19)10-24-14-6-5-12(9-13(14)18(20)21)25(22,23)17-7-3-4-8-17/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,16,19)
InChIKeyAPDRLXIFLPFQCJ-UHFFFAOYSA-N
XLogP1.28
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]acetamide
CID 7229741
N-(4-methylcyclohexyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4815320
N-(2,3-dichlorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4213935
N-(4-methoxy-2-nitrophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 3953912
N-(2,3-dimethylcyclohexyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 3518682
N-(3-fluorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 5172072
N-[2-(difluoromethoxy)phenyl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4306342
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 7555537
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4313786
(2S)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 7917264
(2R)-N-cyclopropyl-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propanamide
CID 7290621
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-(4-phenylphenyl)ethanone
CID 16504528

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide?
The IUPAC name of 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide (CID 4811921) is 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide?
The canonical SMILES for 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide is CC(C)NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide?
The InChIKey is APDRLXIFLPFQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O6S/c1-11(2)16-15(19)10-24-14-6-5-12(9-13(14)18(20)21)25(22,23)17-7-3-4-8-17/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,16,19).
What are the key properties of 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide?
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide has a molecular weight of 371.42 g/mol, XLogP of 1.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide is sourced from PubChem (CID 4811921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).