1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethane-1,2-dione

C25H26N4O6S — CID 3859504

IUPAC1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethane-1,2-dione
SMILESCc1ccc(S(=O)(=O)CCn2ccnc2C2CCN(C(=O)C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C25H26N4O6S/c1-18-2-8-22(9-3-18)36(34,35)17-16-27-15-12-26-24(27)20-10-13-28(14-11-20)25(31)23(30)19-4-6-21(7-5-19)29(32)33/h2-9,12,15,20H,10-11,13-14,16-17H2,1H3
InChIKeyVZWVTTDKPNWEJX-UHFFFAOYSA-N
MW510.57 g/mol
LogP3.16
Rot. Bonds8

About 1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethane-1,2-dione

1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethane-1,2-dione (PubChem CID 3859504) has the molecular formula C25H26N4O6S and a molecular weight of 510.57 g/mol. Its IUPAC name is 1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethane-1,2-dione
PubChem CID3859504
Molecular FormulaC25H26N4O6S
Molecular Weight510.57 g/mol
Exact Mass510.16
IUPAC Name1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethane-1,2-dione
SMILESCc1ccc(S(=O)(=O)CCn2ccnc2C2CCN(C(=O)C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C25H26N4O6S/c1-18-2-8-22(9-3-18)36(34,35)17-16-27-15-12-26-24(27)20-10-13-28(14-11-20)25(31)23(30)19-4-6-21(7-5-19)29(32)33/h2-9,12,15,20H,10-11,13-14,16-17H2,1H3
InChIKeyVZWVTTDKPNWEJX-UHFFFAOYSA-N
XLogP3.16
TPSA132.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]-2-(1-thiophen-2-ylethylideneamino)oxyethanone
CID 3866280
1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone
CID 10969213
4-methyl-N-[2-oxo-2-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethyl]benzenesulfonamide
CID 3680928
4-[1-(2-methoxyethoxymethyl)imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
CID 3697587
1-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethane-1,2-dione
CID 82118297
N-(2-methyl-5-nitrophenyl)-4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidine-1-carbothioamide
CID 3853442
1-methyl-4-[2-(4-nitrophenyl)sulfonylethyl]piperazine
CID 75503049
1-(1-methylpyrrol-2-yl)-2-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethane-1,2-dione
CID 72888914
1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one
CID 5014567
4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
CID 3748440
1-methyl-4-[1-[2-(2-methylimidazol-1-yl)ethyl]imidazol-2-yl]piperidine
CID 56861899
1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 72896741

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethane-1,2-dione?
The IUPAC name of 1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethane-1,2-dione (CID 3859504) is 1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethane-1,2-dione?
The canonical SMILES for 1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethane-1,2-dione is Cc1ccc(S(=O)(=O)CCn2ccnc2C2CCN(C(=O)C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of 1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethane-1,2-dione?
The InChIKey is VZWVTTDKPNWEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O6S/c1-18-2-8-22(9-3-18)36(34,35)17-16-27-15-12-26-24(27)20-10-13-28(14-11-20)25(31)23(30)19-4-6-21(7-5-19)29(32)33/h2-9,12,15,20H,10-11,13-14,16-17H2,1H3.
What are the key properties of 1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethane-1,2-dione?
1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethane-1,2-dione has a molecular weight of 510.57 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethane-1,2-dione is sourced from PubChem (CID 3859504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).