[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate

C21H26N4O7S — CID 24531382

IUPAC[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)COC(=O)c3cc([N+](=O)[O-])cn3C)cc2)C1
InChIInChI=1S/C21H26N4O7S/c1-14-8-15(2)11-24(10-14)33(30,31)18-6-4-16(5-7-18)22-20(26)13-32-21(27)19-9-17(25(28)29)12-23(19)3/h4-7,9,12,14-15H,8,10-11,13H2,1-3H3,(H,22,26)
InChIKeyJHCDQRDMGSLRRN-UHFFFAOYSA-N
MW478.53 g/mol
LogP2.40
Rot. Bonds7

About [2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate

[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate (PubChem CID 24531382) has the molecular formula C21H26N4O7S and a molecular weight of 478.53 g/mol. Its IUPAC name is [2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
PubChem CID24531382
Molecular FormulaC21H26N4O7S
Molecular Weight478.53 g/mol
Exact Mass478.15
IUPAC Name[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)COC(=O)c3cc([N+](=O)[O-])cn3C)cc2)C1
InChIInChI=1S/C21H26N4O7S/c1-14-8-15(2)11-24(10-14)33(30,31)18-6-4-16(5-7-18)22-20(26)13-32-21(27)19-9-17(25(28)29)12-23(19)3/h4-7,9,12,14-15H,8,10-11,13H2,1-3H3,(H,22,26)
InChIKeyJHCDQRDMGSLRRN-UHFFFAOYSA-N
XLogP2.40
TPSA140.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 26916479
[2-(4-nitroanilino)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42967904
[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 27998227
[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18128472
2-cyclopentyloxy-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 51958223
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-(4-nitroimidazol-1-yl)acetamide
CID 51648542
[2-(2-fluoroanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18102899
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18128468
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 41179971
N-[3-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 55630475
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2-chloro-4-nitrobenzoate
CID 2616621
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30425129

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The IUPAC name of [2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate (CID 24531382) is [2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate.
What is the SMILES notation for [2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The canonical SMILES for [2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate is CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)COC(=O)c3cc([N+](=O)[O-])cn3C)cc2)C1.
What is the InChIKey of [2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
The InChIKey is JHCDQRDMGSLRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O7S/c1-14-8-15(2)11-24(10-14)33(30,31)18-6-4-16(5-7-18)22-20(26)13-32-21(27)19-9-17(25(28)29)12-23(19)3/h4-7,9,12,14-15H,8,10-11,13H2,1-3H3,(H,22,26).
What are the key properties of [2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate?
[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate has a molecular weight of 478.53 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate is sourced from PubChem (CID 24531382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).