[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate

C16H15N3O8S — CID 2486858

IUPAC[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCn1cccc1C(=O)NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O8S/c1-18-7-3-4-11(18)15(21)17-14(20)9-27-16(22)10-5-6-13(28(2,25)26)12(8-10)19(23)24/h3-8H,9H2,1-2H3,(H,17,20,21)
InChIKeyTUMSBAZVIAWQKX-UHFFFAOYSA-N
MW409.38 g/mol
LogP0.45
Rot. Bonds6

About [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 2486858) has the molecular formula C16H15N3O8S and a molecular weight of 409.38 g/mol. Its IUPAC name is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID2486858
Molecular FormulaC16H15N3O8S
Molecular Weight409.38 g/mol
Exact Mass409.06
IUPAC Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCn1cccc1C(=O)NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O8S/c1-18-7-3-4-11(18)15(21)17-14(20)9-27-16(22)10-5-6-13(28(2,25)26)12(8-10)19(23)24/h3-8H,9H2,1-2H3,(H,17,20,21)
InChIKeyTUMSBAZVIAWQKX-UHFFFAOYSA-N
XLogP0.45
TPSA154.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (CID 2486858) is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is Cn1cccc1C(=O)NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1.
What is the InChIKey of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is TUMSBAZVIAWQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O8S/c1-18-7-3-4-11(18)15(21)17-14(20)9-27-16(22)10-5-6-13(28(2,25)26)12(8-10)19(23)24/h3-8H,9H2,1-2H3,(H,17,20,21).
What are the key properties of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 409.38 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 2486858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).