[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate

C22H25N3O8S — CID 25044127

IUPAC[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate
SMILESCCC1CCCCN1C(=O)COC(=O)c1cc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1O
InChIInChI=1S/C22H25N3O8S/c1-2-16-5-3-4-12-24(16)21(27)14-33-22(28)19-13-18(10-11-20(19)26)34(31,32)23-15-6-8-17(9-7-15)25(29)30/h6-11,13,16,23,26H,2-5,12,14H2,1H3
InChIKeyMBAYXTLUILZXJU-UHFFFAOYSA-N
MW491.52 g/mol
LogP3.05
Rot. Bonds8

About [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate

[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate (PubChem CID 25044127) has the molecular formula C22H25N3O8S and a molecular weight of 491.52 g/mol. Its IUPAC name is [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate
PubChem CID25044127
Molecular FormulaC22H25N3O8S
Molecular Weight491.52 g/mol
Exact Mass491.14
IUPAC Name[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate
SMILESCCC1CCCCN1C(=O)COC(=O)c1cc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1O
InChIInChI=1S/C22H25N3O8S/c1-2-16-5-3-4-12-24(16)21(27)14-33-22(28)19-13-18(10-11-20(19)26)34(31,32)23-15-6-8-17(9-7-15)25(29)30/h6-11,13,16,23,26H,2-5,12,14H2,1H3
InChIKeyMBAYXTLUILZXJU-UHFFFAOYSA-N
XLogP3.05
TPSA156.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 53.05
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

[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752227
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405608
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate
CID 25038875
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate
CID 25043847
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2381992
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 7247709
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 42978106
methyl 2-hydroxy-5-[(4-nitrophenyl)sulfonylamino]benzoate
CID 142680079
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7257402
2-(2-ethylpiperidin-1-yl)-N-(4-nitrophenyl)-2-oxoacetamide
CID 108513142
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-hydroxy-5-[(3-nitrophenyl)sulfonylamino]benzoate
CID 4178843
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 5063693

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate (CID 25044127) is [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate is CCC1CCCCN1C(=O)COC(=O)c1cc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1O.
What is the InChIKey of [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate?
The InChIKey is MBAYXTLUILZXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O8S/c1-2-16-5-3-4-12-24(16)21(27)14-33-22(28)19-13-18(10-11-20(19)26)34(31,32)23-15-6-8-17(9-7-15)25(29)30/h6-11,13,16,23,26H,2-5,12,14H2,1H3.
What are the key properties of [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate?
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate has a molecular weight of 491.52 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 25044127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).