4-nitro-N-[1-(2-phenylacetyl)piperidin-4-yl]benzenesulfonamide

C19H21N3O5S — CID 108564334

IUPAC4-nitro-N-[1-(2-phenylacetyl)piperidin-4-yl]benzenesulfonamide
SMILESO=C(Cc1ccccc1)N1CCC(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H21N3O5S/c23-19(14-15-4-2-1-3-5-15)21-12-10-16(11-13-21)20-28(26,27)18-8-6-17(7-9-18)22(24)25/h1-9,16,20H,10-14H2
InChIKeyYPAKEEKCLPTBHU-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.11
Rot. Bonds6

About 4-nitro-N-[1-(2-phenylacetyl)piperidin-4-yl]benzenesulfonamide

4-nitro-N-[1-(2-phenylacetyl)piperidin-4-yl]benzenesulfonamide (PubChem CID 108564334) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is 4-nitro-N-[1-(2-phenylacetyl)piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-[1-(2-phenylacetyl)piperidin-4-yl]benzenesulfonamide
PubChem CID108564334
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name4-nitro-N-[1-(2-phenylacetyl)piperidin-4-yl]benzenesulfonamide
SMILESO=C(Cc1ccccc1)N1CCC(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H21N3O5S/c23-19(14-15-4-2-1-3-5-15)21-12-10-16(11-13-21)20-28(26,27)18-8-6-17(7-9-18)22(24)25/h1-9,16,20H,10-14H2
InChIKeyYPAKEEKCLPTBHU-UHFFFAOYSA-N
XLogP2.11
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-benzylpiperidin-4-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 46823353
1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride
CID 119562587
4-tert-butyl-N-[1-(3-phenylpropanoyl)piperidin-4-yl]benzenesulfonamide
CID 108566073
N-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide
CID 22772515
N-[1-(3-hydroxybenzoyl)piperidin-4-yl]-4-nitrobenzenesulfonamide
CID 108567195
N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-nitrobenzenesulfonamide
CID 108567239
N-[1-(2-nitrobenzoyl)piperidin-4-yl]benzenesulfonamide
CID 41470065
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
N-[1-(4-methoxybenzoyl)piperidin-4-yl]-4-nitrobenzenesulfonamide
CID 108563476
4-nitro-N-[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]benzenesulfonamide
CID 108566649
N-[1-(2-methoxyacetyl)piperidin-4-yl]benzenesulfonamide
CID 33295550
N-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119560534

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[1-(2-phenylacetyl)piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-nitro-N-[1-(2-phenylacetyl)piperidin-4-yl]benzenesulfonamide (CID 108564334) is 4-nitro-N-[1-(2-phenylacetyl)piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-[1-(2-phenylacetyl)piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-nitro-N-[1-(2-phenylacetyl)piperidin-4-yl]benzenesulfonamide is O=C(Cc1ccccc1)N1CCC(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 4-nitro-N-[1-(2-phenylacetyl)piperidin-4-yl]benzenesulfonamide?
The InChIKey is YPAKEEKCLPTBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c23-19(14-15-4-2-1-3-5-15)21-12-10-16(11-13-21)20-28(26,27)18-8-6-17(7-9-18)22(24)25/h1-9,16,20H,10-14H2.
What are the key properties of 4-nitro-N-[1-(2-phenylacetyl)piperidin-4-yl]benzenesulfonamide?
4-nitro-N-[1-(2-phenylacetyl)piperidin-4-yl]benzenesulfonamide has a molecular weight of 403.46 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[1-(2-phenylacetyl)piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 108564334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).