[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate

C18H20N4O7S — CID 18092437

IUPAC[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESCC(OC(=O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H20N4O7S/c1-12(17(23)20-13-5-4-6-14(9-13)22(25)26)29-18(24)16-10-15(11-19-16)30(27,28)21-7-2-3-8-21/h4-6,9-12,19H,2-3,7-8H2,1H3,(H,20,23)
InChIKeyCFSJJFGLJVXFPS-UHFFFAOYSA-N
MW436.45 g/mol
LogP1.89
Rot. Bonds7

About [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate

[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate (PubChem CID 18092437) has the molecular formula C18H20N4O7S and a molecular weight of 436.45 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
PubChem CID18092437
Molecular FormulaC18H20N4O7S
Molecular Weight436.45 g/mol
Exact Mass436.11
IUPAC Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESCC(OC(=O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H20N4O7S/c1-12(17(23)20-13-5-4-6-14(9-13)22(25)26)29-18(24)16-10-15(11-19-16)30(27,28)21-7-2-3-8-21/h4-6,9-12,19H,2-3,7-8H2,1H3,(H,20,23)
InChIKeyCFSJJFGLJVXFPS-UHFFFAOYSA-N
XLogP1.89
TPSA151.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 51.89
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 [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate (CID 18092437) is [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate is CC(OC(=O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
The InChIKey is CFSJJFGLJVXFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O7S/c1-12(17(23)20-13-5-4-6-14(9-13)22(25)26)29-18(24)16-10-15(11-19-16)30(27,28)21-7-2-3-8-21/h4-6,9-12,19H,2-3,7-8H2,1H3,(H,20,23).
What are the key properties of [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate?
[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate has a molecular weight of 436.45 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18092437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).