N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-nitrobenzenesulfonamide

C22H29N3O5S — CID 108567239

IUPACN-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-nitrobenzenesulfonamide
SMILESO=C(N1CCC(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29N3O5S/c26-21(22-12-15-9-16(13-22)11-17(10-15)14-22)24-7-5-18(6-8-24)23-31(29,30)20-3-1-19(2-4-20)25(27)28/h1-4,15-18,23H,5-14H2
InChIKeyOFLGMOHDCZRJKX-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.08
Rot. Bonds5

About N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-nitrobenzenesulfonamide

N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-nitrobenzenesulfonamide (PubChem CID 108567239) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-nitrobenzenesulfonamide
PubChem CID108567239
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC NameN-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-nitrobenzenesulfonamide
SMILESO=C(N1CCC(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29N3O5S/c26-21(22-12-15-9-16(13-22)11-17(10-15)14-22)24-7-5-18(6-8-24)23-31(29,30)20-3-1-19(2-4-20)25(27)28/h1-4,15-18,23H,5-14H2
InChIKeyOFLGMOHDCZRJKX-UHFFFAOYSA-N
XLogP3.08
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.08
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'}

Analyze N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-nitro-N-[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]benzenesulfonamide
CID 108566649
N-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide
CID 22772515
4-nitro-N-[1-(2-phenylacetyl)piperidin-4-yl]benzenesulfonamide
CID 108564334
N-[1-(4-methoxybenzoyl)piperidin-4-yl]-4-nitrobenzenesulfonamide
CID 108563476
N-[1-(3-hydroxybenzoyl)piperidin-4-yl]-4-nitrobenzenesulfonamide
CID 108567195
3-[(4-nitrophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 66032166
N-(1-benzylpiperidin-4-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 46823353
tert-butyl (3S)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate
CID 124908108
N-(azocan-5-yl)-4-nitrobenzenesulfonamide
CID 165494154
4-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685610
N-[1-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]piperidin-4-yl]benzenesulfonamide
CID 33162332
N-[1-(2-nitrobenzoyl)piperidin-4-yl]benzenesulfonamide
CID 41470065

Frequently Asked Questions

What is the IUPAC name of N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-nitrobenzenesulfonamide (CID 108567239) is N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-nitrobenzenesulfonamide is O=C(N1CCC(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-nitrobenzenesulfonamide?
The InChIKey is OFLGMOHDCZRJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c26-21(22-12-15-9-16(13-22)11-17(10-15)14-22)24-7-5-18(6-8-24)23-31(29,30)20-3-1-19(2-4-20)25(27)28/h1-4,15-18,23H,5-14H2.
What are the key properties of N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-nitrobenzenesulfonamide?
N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-nitrobenzenesulfonamide has a molecular weight of 447.56 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 108567239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).