(NE)-N-[1-[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide

C26H30N4O4S2 — CID 46500087

IUPAC(NE)-N-[1-[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide
SMILESC/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccccc2)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C26H30N4O4S2/c1-20-10-16-24(17-11-20)35(31,32)27-21(2)29-18-19-30(36(33,34)25-8-6-5-7-9-25)26(29)22-12-14-23(15-13-22)28(3)4/h5-17,26H,18-19H2,1-4H3/b27-21+
InChIKeyOSADPTRBWCANDT-SZXQPVLSSA-N
MW526.68 g/mol
LogP3.87
Rot. Bonds6

About (NE)-N-[1-[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide

(NE)-N-[1-[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide (PubChem CID 46500087) has the molecular formula C26H30N4O4S2 and a molecular weight of 526.68 g/mol. Its IUPAC name is (NE)-N-[1-[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-[1-[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide
PubChem CID46500087
Molecular FormulaC26H30N4O4S2
Molecular Weight526.68 g/mol
Exact Mass526.17
IUPAC Name(NE)-N-[1-[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide
SMILESC/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccccc2)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C26H30N4O4S2/c1-20-10-16-24(17-11-20)35(31,32)27-21(2)29-18-19-30(36(33,34)25-8-6-5-7-9-25)26(29)22-12-14-23(15-13-22)28(3)4/h5-17,26H,18-19H2,1-4H3/b27-21+
InChIKeyOSADPTRBWCANDT-SZXQPVLSSA-N
XLogP3.87
TPSA90.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.68
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]ethylidene]benzenesulfonamide
CID 4679193
(NE)-N-[1-[3-(benzenesulfonyl)-2-(4-methoxyphenyl)imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide
CID 46500083
[(2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-phenylmethanone
CID 41354402
1-[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]ethanone
CID 17371151
4-[3-(benzenesulfonyl)-4-methyl-1-(4-methylphenyl)sulfonylimidazolidin-2-yl]-N,N-dimethylaniline
CID 17371195
4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-pyrrolidin-1-ylethylidene]benzenesulfonamide
CID 98138047
4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ylethylidene]benzenesulfonamide
CID 98138042
N-[1-[3-(benzenesulfonyl)-2-phenylimidazolidin-1-yl]-2-morpholin-4-ylethylidene]-4-methylbenzenesulfonamide
CID 4656786
(NZ)-N-[1-[3-(benzenesulfonyl)-2-phenylimidazolidin-1-yl]-2-morpholin-4-ylethylidene]-4-methylbenzenesulfonamide
CID 6177409
1-[2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone
CID 2899171
4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethylidene]benzenesulfonamide
CID 2914583
[(2S)-3-(benzenesulfonyl)-2-(4-methoxyphenyl)imidazolidin-1-yl]-(4-methylphenyl)methanone
CID 41354462

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide?
The IUPAC name of (NE)-N-[1-[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide (CID 46500087) is (NE)-N-[1-[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for (NE)-N-[1-[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for (NE)-N-[1-[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide is C/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccccc2)C1c1ccc(N(C)C)cc1.
What is the InChIKey of (NE)-N-[1-[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide?
The InChIKey is OSADPTRBWCANDT-SZXQPVLSSA-N. The full InChI is InChI=1S/C26H30N4O4S2/c1-20-10-16-24(17-11-20)35(31,32)27-21(2)29-18-19-30(36(33,34)25-8-6-5-7-9-25)26(29)22-12-14-23(15-13-22)28(3)4/h5-17,26H,18-19H2,1-4H3/b27-21+.
What are the key properties of (NE)-N-[1-[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide?
(NE)-N-[1-[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide has a molecular weight of 526.68 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[3-(benzenesulfonyl)-2-[4-(dimethylamino)phenyl]imidazolidin-1-yl]ethylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 46500087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).