N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-(4-nitroimidazol-1-yl)acetamide

C18H23N5O5S — CID 51648542

IUPACN-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-(4-nitroimidazol-1-yl)acetamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)Cn3cnc([N+](=O)[O-])c3)cc2)C1
InChIInChI=1S/C18H23N5O5S/c1-13-7-14(2)9-22(8-13)29(27,28)16-5-3-15(4-6-16)20-18(24)11-21-10-17(19-12-21)23(25)26/h3-6,10,12-14H,7-9,11H2,1-2H3,(H,20,24)/t13-,14+
InChIKeyVSOASVVHGUGPHS-OKILXGFUSA-N
MW421.48 g/mol
LogP2.10
Rot. Bonds6

About N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-(4-nitroimidazol-1-yl)acetamide

N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-(4-nitroimidazol-1-yl)acetamide (PubChem CID 51648542) has the molecular formula C18H23N5O5S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-(4-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-(4-nitroimidazol-1-yl)acetamide
PubChem CID51648542
Molecular FormulaC18H23N5O5S
Molecular Weight421.48 g/mol
Exact Mass421.14
IUPAC NameN-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-(4-nitroimidazol-1-yl)acetamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)Cn3cnc([N+](=O)[O-])c3)cc2)C1
InChIInChI=1S/C18H23N5O5S/c1-13-7-14(2)9-22(8-13)29(27,28)16-5-3-15(4-6-16)20-18(24)11-21-10-17(19-12-21)23(25)26/h3-6,10,12-14H,7-9,11H2,1-2H3,(H,20,24)/t13-,14+
InChIKeyVSOASVVHGUGPHS-OKILXGFUSA-N
XLogP2.10
TPSA127.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(4-acetamidophenyl)-2-(4-nitroimidazol-1-yl)acetamide
CID 862879
N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitroimidazol-1-yl)acetamide
CID 24669589
N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide
CID 43059517
N-cyclopropyl-2-[4-[2-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylanilino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30627581
N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 27890730
[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 24531382
2-cyclopentyloxy-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 51958223
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-nitroimidazol-1-yl)acetamide
CID 24669560
2-(3,5-dimethylpiperidin-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 4278623
2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-N-(4-nitrophenyl)acetamide
CID 8930781
N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 166406241
2-(4-nitroimidazol-1-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 24669609

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-(4-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-(4-nitroimidazol-1-yl)acetamide (CID 51648542) is N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-(4-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-(4-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-(4-nitroimidazol-1-yl)acetamide is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)Cn3cnc([N+](=O)[O-])c3)cc2)C1.
What is the InChIKey of N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-(4-nitroimidazol-1-yl)acetamide?
The InChIKey is VSOASVVHGUGPHS-OKILXGFUSA-N. The full InChI is InChI=1S/C18H23N5O5S/c1-13-7-14(2)9-22(8-13)29(27,28)16-5-3-15(4-6-16)20-18(24)11-21-10-17(19-12-21)23(25)26/h3-6,10,12-14H,7-9,11H2,1-2H3,(H,20,24)/t13-,14+.
What are the key properties of N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-(4-nitroimidazol-1-yl)acetamide?
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-(4-nitroimidazol-1-yl)acetamide has a molecular weight of 421.48 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-(4-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 51648542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).