4-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide

C20H24N4O6S — CID 25445526

IUPAC4-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide
SMILESCCOc1ccc(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C20H24N4O6S/c1-2-30-18-9-7-15(13-19(18)31(28,29)23-10-4-3-5-11-23)22-20(25)14-6-8-16(21)17(12-14)24(26)27/h6-9,12-13H,2-5,10-11,21H2,1H3,(H,22,25)
InChIKeyQTKPWRSOBXFZQW-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.00
Rot. Bonds7

About 4-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide

4-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide (PubChem CID 25445526) has the molecular formula C20H24N4O6S and a molecular weight of 448.50 g/mol. Its IUPAC name is 4-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide
PubChem CID25445526
Molecular FormulaC20H24N4O6S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC Name4-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide
SMILESCCOc1ccc(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C20H24N4O6S/c1-2-30-18-9-7-15(13-19(18)31(28,29)23-10-4-3-5-11-23)22-20(25)14-6-8-16(21)17(12-14)24(26)27/h6-9,12-13H,2-5,10-11,21H2,1H3,(H,22,25)
InChIKeyQTKPWRSOBXFZQW-UHFFFAOYSA-N
XLogP3.00
TPSA144.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)naphthalene-2-carboxamide
CID 26189255
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-4-ethylbenzamide
CID 26795599
N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-fluorobenzamide
CID 7589957
ethyl 3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)carbamoyl]-5-nitrobenzoate
CID 26174256
N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-methoxybenzamide
CID 7589948
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzodioxole-5-carboxamide
CID 9390241
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-4-(methoxymethyl)benzamide
CID 8624161
4-chloro-N-(3,4-diethoxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 42090593
2-chloro-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)pyridine-4-carboxamide
CID 32696205
3,4-dimethoxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 26174301
N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 39739377
(2S)-2-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 119270843

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide?
The IUPAC name of 4-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide (CID 25445526) is 4-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide is CCOc1ccc(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 4-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide?
The InChIKey is QTKPWRSOBXFZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O6S/c1-2-30-18-9-7-15(13-19(18)31(28,29)23-10-4-3-5-11-23)22-20(25)14-6-8-16(21)17(12-14)24(26)27/h6-9,12-13H,2-5,10-11,21H2,1H3,(H,22,25).
What are the key properties of 4-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide?
4-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide has a molecular weight of 448.50 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 25445526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).