3,5-dihydroxy-N-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]benzamide

C18H19N3O7S — CID 108562893

IUPAC3,5-dihydroxy-N-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]benzamide
SMILESO=C(NC1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)c1cc(O)cc(O)c1
InChIInChI=1S/C18H19N3O7S/c22-15-9-12(10-16(23)11-15)18(24)19-13-5-7-20(8-6-13)29(27,28)17-3-1-14(2-4-17)21(25)26/h1-4,9-11,13,22-23H,5-8H2,(H,19,24)
InChIKeyWDDKCCPBJJUFEJ-UHFFFAOYSA-N
MW421.43 g/mol
LogP1.59
Rot. Bonds5

About 3,5-dihydroxy-N-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]benzamide

3,5-dihydroxy-N-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]benzamide (PubChem CID 108562893) has the molecular formula C18H19N3O7S and a molecular weight of 421.43 g/mol. Its IUPAC name is 3,5-dihydroxy-N-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]benzamide.

Molecular Properties

Compound Name3,5-dihydroxy-N-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]benzamide
PubChem CID108562893
Molecular FormulaC18H19N3O7S
Molecular Weight421.43 g/mol
Exact Mass421.09
IUPAC Name3,5-dihydroxy-N-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]benzamide
SMILESO=C(NC1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)c1cc(O)cc(O)c1
InChIInChI=1S/C18H19N3O7S/c22-15-9-12(10-16(23)11-15)18(24)19-13-5-7-20(8-6-13)29(27,28)17-3-1-14(2-4-17)21(25)26/h1-4,9-11,13,22-23H,5-8H2,(H,19,24)
InChIKeyWDDKCCPBJJUFEJ-UHFFFAOYSA-N
XLogP1.59
TPSA150.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 51.59
H-Bond Donors ≤ 53
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-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-3,5-dihydroxybenzamide
CID 108562882
2-chloro-N-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]benzamide
CID 108559903
5-methyl-N-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]furan-2-carboxamide
CID 49460379
N-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979817
3-hydroxy-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 108562939
N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3,4,5-trihydroxybenzamide
CID 108560172
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3,5-bis(trifluoromethyl)benzamide
CID 24609608
N-(4-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2965881
N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]benzamide
CID 24587906
3,4,5-trimethoxy-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 26073704
N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-4-methylbenzamide
CID 108559241
N-(1-ethylpiperidin-4-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9091107

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-N-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]benzamide?
The IUPAC name of 3,5-dihydroxy-N-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]benzamide (CID 108562893) is 3,5-dihydroxy-N-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]benzamide.
What is the SMILES notation for 3,5-dihydroxy-N-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]benzamide?
The canonical SMILES for 3,5-dihydroxy-N-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]benzamide is O=C(NC1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)c1cc(O)cc(O)c1.
What is the InChIKey of 3,5-dihydroxy-N-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]benzamide?
The InChIKey is WDDKCCPBJJUFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O7S/c22-15-9-12(10-16(23)11-15)18(24)19-13-5-7-20(8-6-13)29(27,28)17-3-1-14(2-4-17)21(25)26/h1-4,9-11,13,22-23H,5-8H2,(H,19,24).
What are the key properties of 3,5-dihydroxy-N-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]benzamide?
3,5-dihydroxy-N-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]benzamide has a molecular weight of 421.43 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-N-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]benzamide is sourced from PubChem (CID 108562893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).