[2-(4-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate

C17H18N4O7S — CID 18092428

IUPAC[2-(4-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N4O7S/c22-16(19-12-3-5-13(6-4-12)21(24)25)11-28-17(23)15-9-14(10-18-15)29(26,27)20-7-1-2-8-20/h3-6,9-10,18H,1-2,7-8,11H2,(H,19,22)
InChIKeyLBTYPMMHRYUXQH-UHFFFAOYSA-N
MW422.42 g/mol
LogP1.50
Rot. Bonds7

About [2-(4-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate

[2-(4-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate (PubChem CID 18092428) has the molecular formula C17H18N4O7S and a molecular weight of 422.42 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
PubChem CID18092428
Molecular FormulaC17H18N4O7S
Molecular Weight422.42 g/mol
Exact Mass422.09
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N4O7S/c22-16(19-12-3-5-13(6-4-12)21(24)25)11-28-17(23)15-9-14(10-18-15)29(26,27)20-7-1-2-8-20/h3-6,9-10,18H,1-2,7-8,11H2,(H,19,22)
InChIKeyLBTYPMMHRYUXQH-UHFFFAOYSA-N
XLogP1.50
TPSA151.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate (CID 18092428) is [2-(4-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate is O=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
The InChIKey is LBTYPMMHRYUXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O7S/c22-16(19-12-3-5-13(6-4-12)21(24)25)11-28-17(23)15-9-14(10-18-15)29(26,27)20-7-1-2-8-20/h3-6,9-10,18H,1-2,7-8,11H2,(H,19,22).
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
[2-(4-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate has a molecular weight of 422.42 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18092428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).