N-[1-(3-hydroxybenzoyl)piperidin-4-yl]-4-nitrobenzenesulfonamide

C18H19N3O6S — CID 108567195

IUPACN-[1-(3-hydroxybenzoyl)piperidin-4-yl]-4-nitrobenzenesulfonamide
SMILESO=C(c1cccc(O)c1)N1CCC(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H19N3O6S/c22-16-3-1-2-13(12-16)18(23)20-10-8-14(9-11-20)19-28(26,27)17-6-4-15(5-7-17)21(24)25/h1-7,12,14,19,22H,8-11H2
InChIKeyCQUJQVKDFFPEBH-UHFFFAOYSA-N
MW405.43 g/mol
LogP1.88
Rot. Bonds5

About N-[1-(3-hydroxybenzoyl)piperidin-4-yl]-4-nitrobenzenesulfonamide

N-[1-(3-hydroxybenzoyl)piperidin-4-yl]-4-nitrobenzenesulfonamide (PubChem CID 108567195) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is N-[1-(3-hydroxybenzoyl)piperidin-4-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3-hydroxybenzoyl)piperidin-4-yl]-4-nitrobenzenesulfonamide
PubChem CID108567195
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC NameN-[1-(3-hydroxybenzoyl)piperidin-4-yl]-4-nitrobenzenesulfonamide
SMILESO=C(c1cccc(O)c1)N1CCC(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H19N3O6S/c22-16-3-1-2-13(12-16)18(23)20-10-8-14(9-11-20)19-28(26,27)17-6-4-15(5-7-17)21(24)25/h1-7,12,14,19,22H,8-11H2
InChIKeyCQUJQVKDFFPEBH-UHFFFAOYSA-N
XLogP1.88
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-cyclopropyl-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 30846907
N-[1-(4-methoxybenzoyl)piperidin-4-yl]-4-nitrobenzenesulfonamide
CID 108563476
4-nitro-N-[1-(2-phenylacetyl)piperidin-4-yl]benzenesulfonamide
CID 108564334
4-nitro-N-[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]benzenesulfonamide
CID 108566649
N-[1-(3-cyanobenzoyl)piperidin-4-yl]benzenesulfonamide
CID 33161452
(3-hydroxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 60818037
N-cyclopropyl-3-(6-nitro-2,3-dihydroindole-1-carbonyl)benzenesulfonamide
CID 37161956
N-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide
CID 22772515
3-hydroxy-N'-(4-nitrophenyl)sulfonylbenzohydrazide
CID 1129573
N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-nitrobenzenesulfonamide
CID 108567239
N-[1-(2-nitrobenzoyl)piperidin-4-yl]benzenesulfonamide
CID 41470065
4-methyl-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzenesulfonamide
CID 108564412

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-hydroxybenzoyl)piperidin-4-yl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(3-hydroxybenzoyl)piperidin-4-yl]-4-nitrobenzenesulfonamide (CID 108567195) is N-[1-(3-hydroxybenzoyl)piperidin-4-yl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(3-hydroxybenzoyl)piperidin-4-yl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(3-hydroxybenzoyl)piperidin-4-yl]-4-nitrobenzenesulfonamide is O=C(c1cccc(O)c1)N1CCC(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[1-(3-hydroxybenzoyl)piperidin-4-yl]-4-nitrobenzenesulfonamide?
The InChIKey is CQUJQVKDFFPEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6S/c22-16-3-1-2-13(12-16)18(23)20-10-8-14(9-11-20)19-28(26,27)17-6-4-15(5-7-17)21(24)25/h1-7,12,14,19,22H,8-11H2.
What are the key properties of N-[1-(3-hydroxybenzoyl)piperidin-4-yl]-4-nitrobenzenesulfonamide?
N-[1-(3-hydroxybenzoyl)piperidin-4-yl]-4-nitrobenzenesulfonamide has a molecular weight of 405.43 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-hydroxybenzoyl)piperidin-4-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 108567195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).