[3-(4-methyl-3-nitrophenyl)sulfonylimidazolidin-1-yl]-phenylmethanone

C17H17N3O5S — CID 2845053

IUPAC[3-(4-methyl-3-nitrophenyl)sulfonylimidazolidin-1-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O5S/c1-13-7-8-15(11-16(13)20(22)23)26(24,25)19-10-9-18(12-19)17(21)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3
InChIKeyVLFRUAQPFZHKKQ-UHFFFAOYSA-N
MW375.41 g/mol
LogP2.01
Rot. Bonds4

About [3-(4-methyl-3-nitrophenyl)sulfonylimidazolidin-1-yl]-phenylmethanone

[3-(4-methyl-3-nitrophenyl)sulfonylimidazolidin-1-yl]-phenylmethanone (PubChem CID 2845053) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is [3-(4-methyl-3-nitrophenyl)sulfonylimidazolidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(4-methyl-3-nitrophenyl)sulfonylimidazolidin-1-yl]-phenylmethanone
PubChem CID2845053
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Name[3-(4-methyl-3-nitrophenyl)sulfonylimidazolidin-1-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O5S/c1-13-7-8-15(11-16(13)20(22)23)26(24,25)19-10-9-18(12-19)17(21)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3
InChIKeyVLFRUAQPFZHKKQ-UHFFFAOYSA-N
XLogP2.01
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [3-(4-methyl-3-nitrophenyl)sulfonylimidazolidin-1-yl]-phenylmethanone?
The IUPAC name of [3-(4-methyl-3-nitrophenyl)sulfonylimidazolidin-1-yl]-phenylmethanone (CID 2845053) is [3-(4-methyl-3-nitrophenyl)sulfonylimidazolidin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-(4-methyl-3-nitrophenyl)sulfonylimidazolidin-1-yl]-phenylmethanone?
The canonical SMILES for [3-(4-methyl-3-nitrophenyl)sulfonylimidazolidin-1-yl]-phenylmethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)C2)cc1[N+](=O)[O-].
What is the InChIKey of [3-(4-methyl-3-nitrophenyl)sulfonylimidazolidin-1-yl]-phenylmethanone?
The InChIKey is VLFRUAQPFZHKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-13-7-8-15(11-16(13)20(22)23)26(24,25)19-10-9-18(12-19)17(21)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3.
What are the key properties of [3-(4-methyl-3-nitrophenyl)sulfonylimidazolidin-1-yl]-phenylmethanone?
[3-(4-methyl-3-nitrophenyl)sulfonylimidazolidin-1-yl]-phenylmethanone has a molecular weight of 375.41 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methyl-3-nitrophenyl)sulfonylimidazolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 2845053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).