(4-methylphenyl)-[3-(2-nitrophenyl)sulfonylimidazolidin-1-yl]methanone

C17H17N3O5S — CID 1354582

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

About (4-methylphenyl)-[3-(2-nitrophenyl)sulfonylimidazolidin-1-yl]methanone

(4-methylphenyl)-[3-(2-nitrophenyl)sulfonylimidazolidin-1-yl]methanone (PubChem CID 1354582) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is (4-methylphenyl)-[3-(2-nitrophenyl)sulfonylimidazolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[3-(2-nitrophenyl)sulfonylimidazolidin-1-yl]methanone
PubChem CID1354582
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Name(4-methylphenyl)-[3-(2-nitrophenyl)sulfonylimidazolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])C2)cc1
InChIInChI=1S/C17H17N3O5S/c1-13-6-8-14(9-7-13)17(21)18-10-11-19(12-18)26(24,25)16-5-3-2-4-15(16)20(22)23/h2-9H,10-12H2,1H3
InChIKeyRXSLUUWFUQXMBG-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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Related Compounds

4-methyl-N-(2-{[(2-nitrophenyl)sulfonyl]amino}ethyl)benzamide
CID 2288845
[3-(4-Methyl-3-nitrophenyl)sulfonylimidazolidin-1-yl]-(4-methylphenyl)methanone
CID 2898491
5-Methyl-3-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 24819757
4-[4-Methyl-1-[2-(3-nitrophenyl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzenesulfonamide
CID 155542118
[3-(4-Methyl-3-nitrophenyl)sulfonylimidazolidin-1-yl]-phenylmethanone
CID 2845053
N-((1-((2,5-dimethylphenyl)sulfonyl)pyrrolidin-2-yl)methyl)-4-nitrobenzamide
CID 18574926
(2-Benzylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 24979377
N-cyclopropyl-4-[[cyclopropyl-(2-nitrophenyl)sulfonylamino]methyl]benzamide
CID 25477848
4-[(3-Nitrophenyl)sulfonyl]piperazinyl phenyl ketone
CID 571053
3-Fluorophenyl 4-[(4-nitrophenyl)sulfonyl]piperazinyl ketone
CID 1151473
(2-Fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 1342643
1-[(4-Methylphenyl)sulfonyl]-3-(4-nitrobenzoyl)imidazolidine
CID 4611967

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[3-(2-nitrophenyl)sulfonylimidazolidin-1-yl]methanone?
The IUPAC name of (4-methylphenyl)-[3-(2-nitrophenyl)sulfonylimidazolidin-1-yl]methanone (CID 1354582) is (4-methylphenyl)-[3-(2-nitrophenyl)sulfonylimidazolidin-1-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[3-(2-nitrophenyl)sulfonylimidazolidin-1-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[3-(2-nitrophenyl)sulfonylimidazolidin-1-yl]methanone is Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])C2)cc1.
What is the InChIKey of (4-methylphenyl)-[3-(2-nitrophenyl)sulfonylimidazolidin-1-yl]methanone?
The InChIKey is RXSLUUWFUQXMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-13-6-8-14(9-7-13)17(21)18-10-11-19(12-18)26(24,25)16-5-3-2-4-15(16)20(22)23/h2-9H,10-12H2,1H3.
What are the key properties of (4-methylphenyl)-[3-(2-nitrophenyl)sulfonylimidazolidin-1-yl]methanone?
(4-methylphenyl)-[3-(2-nitrophenyl)sulfonylimidazolidin-1-yl]methanone 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 (4-methylphenyl)-[3-(2-nitrophenyl)sulfonylimidazolidin-1-yl]methanone is sourced from PubChem (CID 1354582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).