[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoate

C16H17N3O8S — CID 4850717

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoate
SMILESCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2ccc[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O8S/c1-26-15-5-4-11(9-13(15)19(22)23)28(24,25)18-8-6-16(21)27-10-14(20)12-3-2-7-17-12/h2-5,7,9,17-18H,6,8,10H2,1H3
InChIKeyNTJVWDXQBNZOSS-UHFFFAOYSA-N
MW411.39 g/mol
LogP1.03
Rot. Bonds10

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoate (PubChem CID 4850717) has the molecular formula C16H17N3O8S and a molecular weight of 411.39 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoate
PubChem CID4850717
Molecular FormulaC16H17N3O8S
Molecular Weight411.39 g/mol
Exact Mass411.07
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoate
SMILESCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2ccc[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O8S/c1-26-15-5-4-11(9-13(15)19(22)23)28(24,25)18-8-6-16(21)27-10-14(20)12-3-2-7-17-12/h2-5,7,9,17-18H,6,8,10H2,1H3
InChIKeyNTJVWDXQBNZOSS-UHFFFAOYSA-N
XLogP1.03
TPSA157.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 51.03
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-[(1-Methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 4244853
methyl 4-[(2-ethoxyphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate
CID 22552072
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 2394658
methyl 4-[(2,5-diethoxyphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate
CID 22552088
2-(5-fluoro-2-nitrophenoxy)-1-(1H-pyrrol-2-yl)ethanone
CID 7846147
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-nitrophenoxy)acetate
CID 4790961
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 4791307
methyl 4-[(2-methoxyphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate
CID 22552116
[2-[5-(Dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 3886052
ethyl 2,4-dimethyl-5-[2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]-1H-pyrrole-3-carboxylate
CID 3956951
4-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 4209723
ethyl 5-[2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4254143

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoate (CID 4850717) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoate is COc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)c2ccc[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoate?
The InChIKey is NTJVWDXQBNZOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O8S/c1-26-15-5-4-11(9-13(15)19(22)23)28(24,25)18-8-6-16(21)27-10-14(20)12-3-2-7-17-12/h2-5,7,9,17-18H,6,8,10H2,1H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoate has a molecular weight of 411.39 g/mol, XLogP of 1.03, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 4850717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).