2-(N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-N-(2-methoxyphenyl)acetamide

C21H26N4O6S — CID 55346767

IUPAC2-(N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-N-(2-methoxyphenyl)acetamide
SMILESCCN(CC(=O)Nc1ccccc1OC)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H26N4O6S/c1-3-23(15-21(26)22-17-8-4-5-9-19(17)31-2)18-11-10-16(25(27)28)14-20(18)32(29,30)24-12-6-7-13-24/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3,(H,22,26)
InChIKeyQZYIHMVTEBHVRW-UHFFFAOYSA-N
MW462.53 g/mol
LogP2.85
Rot. Bonds9

About 2-(N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-N-(2-methoxyphenyl)acetamide

2-(N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-N-(2-methoxyphenyl)acetamide (PubChem CID 55346767) has the molecular formula C21H26N4O6S and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-(N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-N-(2-methoxyphenyl)acetamide
PubChem CID55346767
Molecular FormulaC21H26N4O6S
Molecular Weight462.53 g/mol
Exact Mass462.16
IUPAC Name2-(N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-N-(2-methoxyphenyl)acetamide
SMILESCCN(CC(=O)Nc1ccccc1OC)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H26N4O6S/c1-3-23(15-21(26)22-17-8-4-5-9-19(17)31-2)18-11-10-16(25(27)28)14-20(18)32(29,30)24-12-6-7-13-24/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3,(H,22,26)
InChIKeyQZYIHMVTEBHVRW-UHFFFAOYSA-N
XLogP2.85
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

2-(N-ethyl-2-nitro-4-piperidin-1-ylsulfonylanilino)-N-(2-methoxyphenyl)acetamide
CID 55346728
2-(N-ethyl-2,4-dinitroanilino)-N-(2-methoxyphenyl)acetamide
CID 51160125
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 43902176
N-(3-fluorophenyl)-2-(N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)acetamide
CID 25336344
2-(4-benzoyl-N-ethyl-2-nitroanilino)-N-(2-methoxyphenyl)acetamide
CID 55346842
[2-(2-methoxyanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 4829003
2-(2-methoxy-5-nitroanilino)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4854756
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 2977453
2-(2-methoxy-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 46772784
N-(2-methoxyphenyl)-2-(4-piperidin-1-ylsulfonylanilino)acetamide
CID 9083951
N-(2-chloro-5-nitrophenyl)-2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)acetamide
CID 5033110
2-(N-ethylanilino)-N-(2-methoxyphenyl)acetamide
CID 17052689

Frequently Asked Questions

What is the IUPAC name of 2-(N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-(N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-N-(2-methoxyphenyl)acetamide (CID 55346767) is 2-(N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-(N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-N-(2-methoxyphenyl)acetamide is CCN(CC(=O)Nc1ccccc1OC)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of 2-(N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-N-(2-methoxyphenyl)acetamide?
The InChIKey is QZYIHMVTEBHVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O6S/c1-3-23(15-21(26)22-17-8-4-5-9-19(17)31-2)18-11-10-16(25(27)28)14-20(18)32(29,30)24-12-6-7-13-24/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3,(H,22,26).
What are the key properties of 2-(N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-N-(2-methoxyphenyl)acetamide?
2-(N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-N-(2-methoxyphenyl)acetamide has a molecular weight of 462.53 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylanilino)-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 55346767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).