N-[[2-(4-methoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide

C20H19N3O6S — CID 55913266

IUPACN-[[2-(4-methoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide
SMILESCOc1ccc(Oc2cc(CNS(=O)(=O)c3c(C)cccc3[N+](=O)[O-])ccn2)cc1
InChIInChI=1S/C20H19N3O6S/c1-14-4-3-5-18(23(24)25)20(14)30(26,27)22-13-15-10-11-21-19(12-15)29-17-8-6-16(28-2)7-9-17/h3-12,22H,13H2,1-2H3
InChIKeyGGZYQNHEVISNPF-UHFFFAOYSA-N
MW429.45 g/mol
LogP3.58
Rot. Bonds8

About N-[[2-(4-methoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide

N-[[2-(4-methoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide (PubChem CID 55913266) has the molecular formula C20H19N3O6S and a molecular weight of 429.45 g/mol. Its IUPAC name is N-[[2-(4-methoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[2-(4-methoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide
PubChem CID55913266
Molecular FormulaC20H19N3O6S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC NameN-[[2-(4-methoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide
SMILESCOc1ccc(Oc2cc(CNS(=O)(=O)c3c(C)cccc3[N+](=O)[O-])ccn2)cc1
InChIInChI=1S/C20H19N3O6S/c1-14-4-3-5-18(23(24)25)20(14)30(26,27)22-13-15-10-11-21-19(12-15)29-17-8-6-16(28-2)7-9-17/h3-12,22H,13H2,1-2H3
InChIKeyGGZYQNHEVISNPF-UHFFFAOYSA-N
XLogP3.58
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide
CID 55914573
4-cyano-N-[[2-(4-methoxyphenoxy)-4-pyridinyl]methyl]benzenesulfonamide
CID 55914039
2-nitro-N-[(2-phenylmethoxy-4-pyridinyl)methyl]benzenesulfonamide
CID 55904944
2-methyl-6-nitro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide
CID 106386167
2-chloro-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-6-nitrobenzenesulfonamide
CID 47955033
N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 62969091
N-[(3-methoxyphenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 31481454
N-[[2-(4-methoxyphenoxy)-4-pyridinyl]methyl]-2-methylpropan-2-amine
CID 62321833
N-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60895053
N-(3-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
CID 119962275
2-[[2-(4-methoxyphenoxy)-4-pyridinyl]methylamino]-6-nitroquinoline-4-carbonitrile
CID 133318535
N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide?
The IUPAC name of N-[[2-(4-methoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide (CID 55913266) is N-[[2-(4-methoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[2-(4-methoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide?
The canonical SMILES for N-[[2-(4-methoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide is COc1ccc(Oc2cc(CNS(=O)(=O)c3c(C)cccc3[N+](=O)[O-])ccn2)cc1.
What is the InChIKey of N-[[2-(4-methoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide?
The InChIKey is GGZYQNHEVISNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6S/c1-14-4-3-5-18(23(24)25)20(14)30(26,27)22-13-15-10-11-21-19(12-15)29-17-8-6-16(28-2)7-9-17/h3-12,22H,13H2,1-2H3.
What are the key properties of N-[[2-(4-methoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide?
N-[[2-(4-methoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide has a molecular weight of 429.45 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide is sourced from PubChem (CID 55913266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).