N-(2-hydroxy-3-piperidin-1-ylpropyl)-N-(4-nitrophenyl)benzenesulfonamide;hydrochloride

C20H26ClN3O5S — CID 52998314

IUPACN-(2-hydroxy-3-piperidin-1-ylpropyl)-N-(4-nitrophenyl)benzenesulfonamide;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(N(CC(O)CN2CCCCC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H25N3O5S.ClH/c24-19(15-21-13-5-2-6-14-21)16-22(17-9-11-18(12-10-17)23(25)26)29(27,28)20-7-3-1-4-8-20;/h1,3-4,7-12,19,24H,2,5-6,13-16H2;1H
InChIKeyWZPSYZQZVRJBSW-UHFFFAOYSA-N
MW455.96 g/mol
LogP3.06
Rot. Bonds8

About N-(2-hydroxy-3-piperidin-1-ylpropyl)-N-(4-nitrophenyl)benzenesulfonamide;hydrochloride

N-(2-hydroxy-3-piperidin-1-ylpropyl)-N-(4-nitrophenyl)benzenesulfonamide;hydrochloride (PubChem CID 52998314) has the molecular formula C20H26ClN3O5S and a molecular weight of 455.96 g/mol. Its IUPAC name is N-(2-hydroxy-3-piperidin-1-ylpropyl)-N-(4-nitrophenyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(2-hydroxy-3-piperidin-1-ylpropyl)-N-(4-nitrophenyl)benzenesulfonamide;hydrochloride
PubChem CID52998314
Molecular FormulaC20H26ClN3O5S
Molecular Weight455.96 g/mol
Exact Mass455.13
IUPAC NameN-(2-hydroxy-3-piperidin-1-ylpropyl)-N-(4-nitrophenyl)benzenesulfonamide;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(N(CC(O)CN2CCCCC2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H25N3O5S.ClH/c24-19(15-21-13-5-2-6-14-21)16-22(17-9-11-18(12-10-17)23(25)26)29(27,28)20-7-3-1-4-8-20;/h1,3-4,7-12,19,24H,2,5-6,13-16H2;1H
InChIKeyWZPSYZQZVRJBSW-UHFFFAOYSA-N
XLogP3.06
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.96
LogP ≤ 53.06
H-Bond Donors ≤ 51
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-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 1125517
N-(2-hydroxy-3-piperidin-1-ylpropyl)-N-phenylnaphthalene-2-sulfonamide
CID 3293139
N-(2-hydroxy-3-morpholin-4-ylpropyl)-N-phenylbenzenesulfonamide
CID 3133092
N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-hydroxypropyl]-N-(4-nitrophenyl)benzenesulfonamide
CID 40796337
N-(2-hydroxy-3-piperidin-1-ylpropyl)-N-phenylmethanesulfonamide
CID 90941820
N-[3-(dibenzylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide
CID 2884454
N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(4-methylphenyl)benzenesulfonamide
CID 1077008
N-[(2S)-3-(dipropylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide
CID 2287761
N-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-4-methyl-N-(3-nitrophenyl)benzenesulfonamide
CID 1421082
N-[4-[(2-hydroxy-3-pyrrolidin-1-ylpropyl)-(4-methylphenyl)sulfonylamino]phenyl]acetamide
CID 71945543
N-ethyl-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 141074930
N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-4-methyl-N-phenylbenzenesulfonamide
CID 3151264

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-3-piperidin-1-ylpropyl)-N-(4-nitrophenyl)benzenesulfonamide;hydrochloride?
The IUPAC name of N-(2-hydroxy-3-piperidin-1-ylpropyl)-N-(4-nitrophenyl)benzenesulfonamide;hydrochloride (CID 52998314) is N-(2-hydroxy-3-piperidin-1-ylpropyl)-N-(4-nitrophenyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(2-hydroxy-3-piperidin-1-ylpropyl)-N-(4-nitrophenyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-(2-hydroxy-3-piperidin-1-ylpropyl)-N-(4-nitrophenyl)benzenesulfonamide;hydrochloride is Cl.O=[N+]([O-])c1ccc(N(CC(O)CN2CCCCC2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-(2-hydroxy-3-piperidin-1-ylpropyl)-N-(4-nitrophenyl)benzenesulfonamide;hydrochloride?
The InChIKey is WZPSYZQZVRJBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S.ClH/c24-19(15-21-13-5-2-6-14-21)16-22(17-9-11-18(12-10-17)23(25)26)29(27,28)20-7-3-1-4-8-20;/h1,3-4,7-12,19,24H,2,5-6,13-16H2;1H.
What are the key properties of N-(2-hydroxy-3-piperidin-1-ylpropyl)-N-(4-nitrophenyl)benzenesulfonamide;hydrochloride?
N-(2-hydroxy-3-piperidin-1-ylpropyl)-N-(4-nitrophenyl)benzenesulfonamide;hydrochloride has a molecular weight of 455.96 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-3-piperidin-1-ylpropyl)-N-(4-nitrophenyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 52998314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).