1-[3-(4-methyl-3-nitrophenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethanone

C15H21N3O5S — CID 3328992

IUPAC1-[3-(4-methyl-3-nitrophenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethanone
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)C1C(C)C
InChIInChI=1S/C15H21N3O5S/c1-10(2)15-16(12(4)19)7-8-17(15)24(22,23)13-6-5-11(3)14(9-13)18(20)21/h5-6,9-10,15H,7-8H2,1-4H3
InChIKeyNFTJONSCKYFMHR-UHFFFAOYSA-N
MW355.42 g/mol
LogP1.74
Rot. Bonds4

About 1-[3-(4-methyl-3-nitrophenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethanone

1-[3-(4-methyl-3-nitrophenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethanone (PubChem CID 3328992) has the molecular formula C15H21N3O5S and a molecular weight of 355.42 g/mol. Its IUPAC name is 1-[3-(4-methyl-3-nitrophenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-methyl-3-nitrophenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethanone
PubChem CID3328992
Molecular FormulaC15H21N3O5S
Molecular Weight355.42 g/mol
Exact Mass355.12
IUPAC Name1-[3-(4-methyl-3-nitrophenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethanone
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)C1C(C)C
InChIInChI=1S/C15H21N3O5S/c1-10(2)15-16(12(4)19)7-8-17(15)24(22,23)13-6-5-11(3)14(9-13)18(20)21/h5-6,9-10,15H,7-8H2,1-4H3
InChIKeyNFTJONSCKYFMHR-UHFFFAOYSA-N
XLogP1.74
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.74
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 1-[3-(4-methyl-3-nitrophenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethanone?
The IUPAC name of 1-[3-(4-methyl-3-nitrophenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethanone (CID 3328992) is 1-[3-(4-methyl-3-nitrophenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(4-methyl-3-nitrophenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-(4-methyl-3-nitrophenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethanone is CC(=O)N1CCN(S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)C1C(C)C.
What is the InChIKey of 1-[3-(4-methyl-3-nitrophenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethanone?
The InChIKey is NFTJONSCKYFMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5S/c1-10(2)15-16(12(4)19)7-8-17(15)24(22,23)13-6-5-11(3)14(9-13)18(20)21/h5-6,9-10,15H,7-8H2,1-4H3.
What are the key properties of 1-[3-(4-methyl-3-nitrophenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethanone?
1-[3-(4-methyl-3-nitrophenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethanone has a molecular weight of 355.42 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methyl-3-nitrophenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethanone is sourced from PubChem (CID 3328992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).