2-(4-ethoxy-2-nitroanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone

C20H23N3O6S — CID 110828011

IUPAC2-(4-ethoxy-2-nitroanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESCCOc1ccc(NCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O6S/c1-2-29-16-7-10-18(19(13-16)23(25)26)21-14-20(24)15-5-8-17(9-6-15)30(27,28)22-11-3-4-12-22/h5-10,13,21H,2-4,11-12,14H2,1H3
InChIKeyKVJQDJJRRYYECM-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.07
Rot. Bonds9

About 2-(4-ethoxy-2-nitroanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone

2-(4-ethoxy-2-nitroanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone (PubChem CID 110828011) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is 2-(4-ethoxy-2-nitroanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-(4-ethoxy-2-nitroanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
PubChem CID110828011
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Name2-(4-ethoxy-2-nitroanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESCCOc1ccc(NCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O6S/c1-2-29-16-7-10-18(19(13-16)23(25)26)21-14-20(24)15-5-8-17(9-6-15)30(27,28)22-11-3-4-12-22/h5-10,13,21H,2-4,11-12,14H2,1H3
InChIKeyKVJQDJJRRYYECM-UHFFFAOYSA-N
XLogP3.07
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-(2-bromo-4-nitroanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110828147
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
N-(4-methoxy-2-nitrophenyl)-2-(2-methyl-5-piperidin-1-ylsulfonylanilino)acetamide
CID 26438465
2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
CID 110828458
2-(4-methoxyanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824089
4-ethoxy-N-[(1-methylpiperidin-2-yl)methyl]-2-nitroaniline
CID 62657724
N-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline
CID 61323922
4-(methylamino)-3-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide
CID 46652855
2-(2-methyl-4-nitroanilino)-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
CID 110824277
N-(4-methoxy-2-nitrophenyl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 3953912
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-2-nitroanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The IUPAC name of 2-(4-ethoxy-2-nitroanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone (CID 110828011) is 2-(4-ethoxy-2-nitroanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-(4-ethoxy-2-nitroanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The canonical SMILES for 2-(4-ethoxy-2-nitroanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone is CCOc1ccc(NCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-ethoxy-2-nitroanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The InChIKey is KVJQDJJRRYYECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-2-29-16-7-10-18(19(13-16)23(25)26)21-14-20(24)15-5-8-17(9-6-15)30(27,28)22-11-3-4-12-22/h5-10,13,21H,2-4,11-12,14H2,1H3.
What are the key properties of 2-(4-ethoxy-2-nitroanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
2-(4-ethoxy-2-nitroanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone has a molecular weight of 433.49 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-2-nitroanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 110828011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).