N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide

C19H23N3O8S2 — CID 39739377

IUPACN-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C19H23N3O8S2/c1-2-30-18-9-6-14(12-19(18)32(28,29)21-10-4-3-5-11-21)20-31(26,27)15-7-8-17(23)16(13-15)22(24)25/h6-9,12-13,20,23H,2-5,10-11H2,1H3
InChIKeyQWKYILNQYHIBBE-UHFFFAOYSA-N
MW485.54 g/mol
LogP2.67
Rot. Bonds8

About N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide

N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide (PubChem CID 39739377) has the molecular formula C19H23N3O8S2 and a molecular weight of 485.54 g/mol. Its IUPAC name is N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
PubChem CID39739377
Molecular FormulaC19H23N3O8S2
Molecular Weight485.54 g/mol
Exact Mass485.09
IUPAC NameN-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C19H23N3O8S2/c1-2-30-18-9-6-14(12-19(18)32(28,29)21-10-4-3-5-11-21)20-31(26,27)15-7-8-17(23)16(13-15)22(24)25/h6-9,12-13,20,23H,2-5,10-11H2,1H3
InChIKeyQWKYILNQYHIBBE-UHFFFAOYSA-N
XLogP2.67
TPSA156.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

4-hydroxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide
CID 4831846
4-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide
CID 26978988
4-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide
CID 25445526
4-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-nitrobenzonitrile
CID 34040323
N-(4-ethylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 30180860
(2S)-2-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 119270843
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 43024673
N-(4-butan-2-ylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 43001005
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide;hydrochloride
CID 119270305
1-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 51945406
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9006776
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-4-ethylbenzamide
CID 26795599

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide?
The IUPAC name of N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide (CID 39739377) is N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide is CCOc1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide?
The InChIKey is QWKYILNQYHIBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O8S2/c1-2-30-18-9-6-14(12-19(18)32(28,29)21-10-4-3-5-11-21)20-31(26,27)15-7-8-17(23)16(13-15)22(24)25/h6-9,12-13,20,23H,2-5,10-11H2,1H3.
What are the key properties of N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide?
N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide has a molecular weight of 485.54 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 39739377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).