N-(1-benzylpiperidin-3-yl)-4-methoxy-3-nitrobenzenesulfonamide

C19H23N3O5S — CID 55682147

IUPACN-(1-benzylpiperidin-3-yl)-4-methoxy-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC2CCCN(Cc3ccccc3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O5S/c1-27-19-10-9-17(12-18(19)22(23)24)28(25,26)20-16-8-5-11-21(14-16)13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,16,20H,5,8,11,13-14H2,1H3
InChIKeyFYNKIMAWHLKNIQ-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.55
Rot. Bonds7

About N-(1-benzylpiperidin-3-yl)-4-methoxy-3-nitrobenzenesulfonamide

N-(1-benzylpiperidin-3-yl)-4-methoxy-3-nitrobenzenesulfonamide (PubChem CID 55682147) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-(1-benzylpiperidin-3-yl)-4-methoxy-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-3-yl)-4-methoxy-3-nitrobenzenesulfonamide
PubChem CID55682147
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC NameN-(1-benzylpiperidin-3-yl)-4-methoxy-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC2CCCN(Cc3ccccc3)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O5S/c1-27-19-10-9-17(12-18(19)22(23)24)28(25,26)20-16-8-5-11-21(14-16)13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,16,20H,5,8,11,13-14H2,1H3
InChIKeyFYNKIMAWHLKNIQ-UHFFFAOYSA-N
XLogP2.55
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.55
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-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]benzenesulfonamide
CID 95708462
4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 104982546
N-(1-benzylpiperidin-4-yl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 46823312
4-amino-N-(1-benzylpiperidin-3-yl)-3-fluorobenzenesulfonamide
CID 113343263
4-methoxy-3-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723780
N-(1-benzylpyrrolidin-3-yl)benzenesulfonamide
CID 51169833
4-amino-N-(1-ethylpiperidin-3-yl)-3-methoxybenzenesulfonamide
CID 81440822
4-benzyl-1-(4-methoxy-3-nitrophenyl)sulfonylpiperidine
CID 2916851
N-[(3S)-1-benzylpyrrolidin-3-yl]-4-bromobenzenesulfonamide
CID 40783049
1-benzyl-N-(3-bromo-4-nitrophenyl)piperidin-3-amine
CID 113343345
3-N-(1-benzylpyrrolidin-3-yl)benzene-1,3-disulfonamide
CID 55512031
N-(1-benzylpiperidin-3-yl)-2-methylpiperidine-1-sulfonamide
CID 55682031

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-3-yl)-4-methoxy-3-nitrobenzenesulfonamide?
The IUPAC name of N-(1-benzylpiperidin-3-yl)-4-methoxy-3-nitrobenzenesulfonamide (CID 55682147) is N-(1-benzylpiperidin-3-yl)-4-methoxy-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-benzylpiperidin-3-yl)-4-methoxy-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-benzylpiperidin-3-yl)-4-methoxy-3-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)NC2CCCN(Cc3ccccc3)C2)cc1[N+](=O)[O-].
What is the InChIKey of N-(1-benzylpiperidin-3-yl)-4-methoxy-3-nitrobenzenesulfonamide?
The InChIKey is FYNKIMAWHLKNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-27-19-10-9-17(12-18(19)22(23)24)28(25,26)20-16-8-5-11-21(14-16)13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,16,20H,5,8,11,13-14H2,1H3.
What are the key properties of N-(1-benzylpiperidin-3-yl)-4-methoxy-3-nitrobenzenesulfonamide?
N-(1-benzylpiperidin-3-yl)-4-methoxy-3-nitrobenzenesulfonamide has a molecular weight of 405.48 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-3-yl)-4-methoxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 55682147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).