N-(2,3-dichlorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide

C18H17Cl2N3O6S — CID 4213935

IUPACN-(2,3-dichlorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
SMILESO=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])Nc1cccc(Cl)c1Cl
InChIInChI=1S/C18H17Cl2N3O6S/c19-13-4-3-5-14(18(13)20)21-17(24)11-29-16-7-6-12(10-15(16)23(25)26)30(27,28)22-8-1-2-9-22/h3-7,10H,1-2,8-9,11H2,(H,21,24)
InChIKeySHBJEJBDFFAUKC-UHFFFAOYSA-N
MW474.32 g/mol
LogP3.70
Rot. Bonds7

About N-(2,3-dichlorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide

N-(2,3-dichlorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide (PubChem CID 4213935) has the molecular formula C18H17Cl2N3O6S and a molecular weight of 474.32 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide.

Molecular Properties

Compound NameN-(2,3-dichlorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
PubChem CID4213935
Molecular FormulaC18H17Cl2N3O6S
Molecular Weight474.32 g/mol
Exact Mass473.02
IUPAC NameN-(2,3-dichlorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
SMILESO=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])Nc1cccc(Cl)c1Cl
InChIInChI=1S/C18H17Cl2N3O6S/c19-13-4-3-5-14(18(13)20)21-17(24)11-29-16-7-6-12(10-15(16)23(25)26)30(27,28)22-8-1-2-9-22/h3-7,10H,1-2,8-9,11H2,(H,21,24)
InChIKeySHBJEJBDFFAUKC-UHFFFAOYSA-N
XLogP3.70
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.32
LogP ≤ 53.70
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

N-[2-(difluoromethoxy)phenyl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4306342
N-(3-fluorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 5172072
N-(4-methoxy-2-nitrophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 3953912
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide
CID 4811921
N-(2-chlorophenyl)-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 126395278
2-(2-nitrophenoxy)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4810681
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4313786
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]acetamide
CID 7229741
2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-(2,4,5-trichlorophenyl)acetamide
CID 3950701
N-(2-bromophenyl)-2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 4304721
N-(4-methylcyclohexyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4815320
1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3412411

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The IUPAC name of N-(2,3-dichlorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide (CID 4213935) is N-(2,3-dichlorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide.
What is the SMILES notation for N-(2,3-dichlorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The canonical SMILES for N-(2,3-dichlorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide is O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])Nc1cccc(Cl)c1Cl.
What is the InChIKey of N-(2,3-dichlorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
The InChIKey is SHBJEJBDFFAUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O6S/c19-13-4-3-5-14(18(13)20)21-17(24)11-29-16-7-6-12(10-15(16)23(25)26)30(27,28)22-8-1-2-9-22/h3-7,10H,1-2,8-9,11H2,(H,21,24).
What are the key properties of N-(2,3-dichlorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide?
N-(2,3-dichlorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide has a molecular weight of 474.32 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichlorophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide is sourced from PubChem (CID 4213935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).