N-[1-[3-(benzenesulfonyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide

C18H21N3O4S2 — CID 3238597

IUPACN-[1-[3-(benzenesulfonyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide
SMILESCC(=NS(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H21N3O4S2/c1-15-8-10-17(11-9-15)26(22,23)19-16(2)20-12-13-21(14-20)27(24,25)18-6-4-3-5-7-18/h3-11H,12-14H2,1-2H3
InChIKeyZPUPGQSMGFZRIV-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.07
Rot. Bonds4

About N-[1-[3-(benzenesulfonyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide

N-[1-[3-(benzenesulfonyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide (PubChem CID 3238597) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-[1-[3-(benzenesulfonyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[3-(benzenesulfonyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide
PubChem CID3238597
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC NameN-[1-[3-(benzenesulfonyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide
SMILESCC(=NS(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C18H21N3O4S2/c1-15-8-10-17(11-9-15)26(22,23)19-16(2)20-12-13-21(14-20)27(24,25)18-6-4-3-5-7-18/h3-11H,12-14H2,1-2H3
InChIKeyZPUPGQSMGFZRIV-UHFFFAOYSA-N
XLogP2.07
TPSA87.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.07
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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Related Compounds

1,3-Bis-(4-methylphenyl)sulfonylimidazolidine
CID 1354623
1-(4-Methylphenyl)sulfonyl-3-methylsulfonylimidazolidine
CID 3237602
(1E)-N'-[(4-methylphenyl)sulfonyl]-N-(2-{[(4-methylphenyl)sulfonyl]amino}ethyl)-2-pyrrolidin-1-ylethanimidamide
CID 3241381
1-[(4-Methylphenyl)sulfonyl]-3-(phenylsulfonyl)imidazolidine
CID 4049845
4-methyl-N-{(1E)-1-[3-(phenylsulfonyl)imidazolidin-1-yl]ethylidene}benzenesulfonamide
CID 9555276
ST008297
CID 3516044
US10202354, Example 117
CID 121477775
Benzenesulfonamide, 4-methyl-N-(1-methyl-2-pyrrolidinylidene)-
CID 9578491
Benzenesulfonamide, N-(1-ethyl-2-pyrrolidinylidene)-4-methyl-
CID 9589290
Benzenesulfonamide, N-(1-butyl-2-pyrrolidinylidene)-4-methyl-
CID 9589291
N-(1,2-dipyrrolidin-1-ylethylidene)-4-methylbenzenesulfonamide
CID 694499
N-(1,3-dimethyl-2-oxo-4-imidazolidinylidene)-4-methylbenzenesulfonamide
CID 747390

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(benzenesulfonyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-[3-(benzenesulfonyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide (CID 3238597) is N-[1-[3-(benzenesulfonyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-[3-(benzenesulfonyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-[3-(benzenesulfonyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide is CC(=NS(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of N-[1-[3-(benzenesulfonyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide?
The InChIKey is ZPUPGQSMGFZRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-15-8-10-17(11-9-15)26(22,23)19-16(2)20-12-13-21(14-20)27(24,25)18-6-4-3-5-7-18/h3-11H,12-14H2,1-2H3.
What are the key properties of N-[1-[3-(benzenesulfonyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide?
N-[1-[3-(benzenesulfonyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide has a molecular weight of 407.52 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(benzenesulfonyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 3238597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).