1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]-2-morpholin-4-ium-4-ylethanone

C18H28N3O4S+ — CID 3410920

IUPAC1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]-2-morpholin-4-ium-4-ylethanone
SMILESCC(C)C1N(C(=O)C[NH+]2CCOCC2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H27N3O4S/c1-15(2)18-20(17(22)14-19-10-12-25-13-11-19)8-9-21(18)26(23,24)16-6-4-3-5-7-16/h3-7,15,18H,8-14H2,1-2H3/p+1
InChIKeyAFRRFKICJZWXEY-UHFFFAOYSA-O
MW382.51 g/mol
LogP-0.58
Rot. Bonds5

About 1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]-2-morpholin-4-ium-4-ylethanone

1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]-2-morpholin-4-ium-4-ylethanone (PubChem CID 3410920) has the molecular formula C18H28N3O4S+ and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]-2-morpholin-4-ium-4-ylethanone.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]-2-morpholin-4-ium-4-ylethanone
PubChem CID3410920
Molecular FormulaC18H28N3O4S+
Molecular Weight382.51 g/mol
Exact Mass382.18
IUPAC Name1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]-2-morpholin-4-ium-4-ylethanone
SMILESCC(C)C1N(C(=O)C[NH+]2CCOCC2)CCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H27N3O4S/c1-15(2)18-20(17(22)14-19-10-12-25-13-11-19)8-9-21(18)26(23,24)16-6-4-3-5-7-16/h3-7,15,18H,8-14H2,1-2H3/p+1
InChIKeyAFRRFKICJZWXEY-UHFFFAOYSA-O
XLogP-0.58
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]-2-morpholin-4-ium-4-ylethanone?
The IUPAC name of 1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]-2-morpholin-4-ium-4-ylethanone (CID 3410920) is 1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]-2-morpholin-4-ium-4-ylethanone.
What is the SMILES notation for 1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]-2-morpholin-4-ium-4-ylethanone?
The canonical SMILES for 1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]-2-morpholin-4-ium-4-ylethanone is CC(C)C1N(C(=O)C[NH+]2CCOCC2)CCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]-2-morpholin-4-ium-4-ylethanone?
The InChIKey is AFRRFKICJZWXEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H27N3O4S/c1-15(2)18-20(17(22)14-19-10-12-25-13-11-19)8-9-21(18)26(23,24)16-6-4-3-5-7-16/h3-7,15,18H,8-14H2,1-2H3/p+1.
What are the key properties of 1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]-2-morpholin-4-ium-4-ylethanone?
1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]-2-morpholin-4-ium-4-ylethanone has a molecular weight of 382.51 g/mol, XLogP of -0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]-2-morpholin-4-ium-4-ylethanone is sourced from PubChem (CID 3410920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).