[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]-morpholin-4-ylmethanone

C22H28N4O4S — CID 3245880

IUPAC[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]-morpholin-4-ylmethanone
SMILESCN(C)c1ccc(C2N(C(=O)N3CCOCC3)CCN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H28N4O4S/c1-23(2)19-10-8-18(9-11-19)21-25(22(27)24-14-16-30-17-15-24)12-13-26(21)31(28,29)20-6-4-3-5-7-20/h3-11,21H,12-17H2,1-2H3
InChIKeyMXGACKIXFMEJIW-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.21
Rot. Bonds4

About [3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]-morpholin-4-ylmethanone

[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]-morpholin-4-ylmethanone (PubChem CID 3245880) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is [3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]-morpholin-4-ylmethanone
PubChem CID3245880
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]-morpholin-4-ylmethanone
SMILESCN(C)c1ccc(C2N(C(=O)N3CCOCC3)CCN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H28N4O4S/c1-23(2)19-10-8-18(9-11-19)21-25(22(27)24-14-16-30-17-15-24)12-13-26(21)31(28,29)20-6-4-3-5-7-20/h3-11,21H,12-17H2,1-2H3
InChIKeyMXGACKIXFMEJIW-UHFFFAOYSA-N
XLogP2.21
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]-morpholin-4-ylmethanone (CID 3245880) is [3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]-morpholin-4-ylmethanone is CN(C)c1ccc(C2N(C(=O)N3CCOCC3)CCN2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is MXGACKIXFMEJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-23(2)19-10-8-18(9-11-19)21-25(22(27)24-14-16-30-17-15-24)12-13-26(21)31(28,29)20-6-4-3-5-7-20/h3-11,21H,12-17H2,1-2H3.
What are the key properties of [3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]-morpholin-4-ylmethanone?
[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 444.56 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 3245880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).