2-(3-hydroxypiperidin-1-yl)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide

C18H21N3O6S — CID 18281229

IUPAC2-(3-hydroxypiperidin-1-yl)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCCC(O)C1
InChIInChI=1S/C18H21N3O6S/c1-27-17-7-3-2-6-15(17)19-28(25,26)18-11-13(21(23)24)8-9-16(18)20-10-4-5-14(22)12-20/h2-3,6-9,11,14,19,22H,4-5,10,12H2,1H3
InChIKeyHACWCWSZEJBSLV-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.37
Rot. Bonds6

About 2-(3-hydroxypiperidin-1-yl)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide

2-(3-hydroxypiperidin-1-yl)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide (PubChem CID 18281229) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-(3-hydroxypiperidin-1-yl)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-(3-hydroxypiperidin-1-yl)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
PubChem CID18281229
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Name2-(3-hydroxypiperidin-1-yl)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCCC(O)C1
InChIInChI=1S/C18H21N3O6S/c1-27-17-7-3-2-6-15(17)19-28(25,26)18-11-13(21(23)24)8-9-16(18)20-10-4-5-14(22)12-20/h2-3,6-9,11,14,19,22H,4-5,10,12H2,1H3
InChIKeyHACWCWSZEJBSLV-UHFFFAOYSA-N
XLogP2.37
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-hydroxycyclohexyl)amino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 18206343
2-methoxy-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3627288
1-(3-methoxy-2-nitrophenyl)piperidin-3-ol
CID 113393178
N-[3-[(2-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylphenyl]cyclobutanecarboxamide
CID 4008711
2-(benzylamino)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 9186751
(3S)-1-(2-methoxy-4-nitrophenyl)sulfonylpiperidin-3-ol
CID 107225013
N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 2834884
2-[(2,5-dimethoxyphenyl)methylamino]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 31663976
N-[2-(difluoromethoxy)phenyl]-2-methoxy-5-nitrobenzenesulfonamide
CID 8822909
N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221
N-[3-[(2-methoxyphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]cyclopentanecarboxamide
CID 4837031
2-[(2Z)-2-benzylidenehydrazinyl]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 6037118

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypiperidin-1-yl)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-(3-hydroxypiperidin-1-yl)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide (CID 18281229) is 2-(3-hydroxypiperidin-1-yl)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-(3-hydroxypiperidin-1-yl)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-(3-hydroxypiperidin-1-yl)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide is COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCCC(O)C1.
What is the InChIKey of 2-(3-hydroxypiperidin-1-yl)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide?
The InChIKey is HACWCWSZEJBSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-27-17-7-3-2-6-15(17)19-28(25,26)18-11-13(21(23)24)8-9-16(18)20-10-4-5-14(22)12-20/h2-3,6-9,11,14,19,22H,4-5,10,12H2,1H3.
What are the key properties of 2-(3-hydroxypiperidin-1-yl)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide?
2-(3-hydroxypiperidin-1-yl)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide has a molecular weight of 407.45 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypiperidin-1-yl)-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 18281229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).