(NE)-N-[1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide

C21H27N3O4S2 — CID 18477628

IUPAC(NE)-N-[1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide
SMILESC/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccccc2)C1C(C)C
InChIInChI=1S/C21H27N3O4S2/c1-16(2)21-23(14-15-24(21)30(27,28)20-8-6-5-7-9-20)18(4)22-29(25,26)19-12-10-17(3)11-13-19/h5-13,16,21H,14-15H2,1-4H3/b22-18+
InChIKeyNTVNUHYITHCYCQ-RELWKKBWSA-N
MW449.60 g/mol
LogP3.09
Rot. Bonds5

About (NE)-N-[1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide

(NE)-N-[1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide (PubChem CID 18477628) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is (NE)-N-[1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-[1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide
PubChem CID18477628
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC Name(NE)-N-[1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide
SMILESC/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccccc2)C1C(C)C
InChIInChI=1S/C21H27N3O4S2/c1-16(2)21-23(14-15-24(21)30(27,28)20-8-6-5-7-9-20)18(4)22-29(25,26)19-12-10-17(3)11-13-19/h5-13,16,21H,14-15H2,1-4H3/b22-18+
InChIKeyNTVNUHYITHCYCQ-RELWKKBWSA-N
XLogP3.09
TPSA87.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide?
The IUPAC name of (NE)-N-[1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide (CID 18477628) is (NE)-N-[1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for (NE)-N-[1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for (NE)-N-[1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide is C/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccccc2)C1C(C)C.
What is the InChIKey of (NE)-N-[1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide?
The InChIKey is NTVNUHYITHCYCQ-RELWKKBWSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-16(2)21-23(14-15-24(21)30(27,28)20-8-6-5-7-9-20)18(4)22-29(25,26)19-12-10-17(3)11-13-19/h5-13,16,21H,14-15H2,1-4H3/b22-18+.
What are the key properties of (NE)-N-[1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide?
(NE)-N-[1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide has a molecular weight of 449.60 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[3-(benzenesulfonyl)-2-propan-2-ylimidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 18477628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).