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

C21H21N3O6S — CID 55914573

IUPACN-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide
SMILESCCOc1ccc(Oc2cc(CNS(=O)(=O)c3c(C)cccc3[N+](=O)[O-])ccn2)cc1
InChIInChI=1S/C21H21N3O6S/c1-3-29-17-7-9-18(10-8-17)30-20-13-16(11-12-22-20)14-23-31(27,28)21-15(2)5-4-6-19(21)24(25)26/h4-13,23H,3,14H2,1-2H3
InChIKeyOPSAJFUFCZTCKD-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.97
Rot. Bonds9

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

N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide (PubChem CID 55914573) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide
PubChem CID55914573
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC NameN-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide
SMILESCCOc1ccc(Oc2cc(CNS(=O)(=O)c3c(C)cccc3[N+](=O)[O-])ccn2)cc1
InChIInChI=1S/C21H21N3O6S/c1-3-29-17-7-9-18(10-8-17)30-20-13-16(11-12-22-20)14-23-31(27,28)21-15(2)5-4-6-19(21)24(25)26/h4-13,23H,3,14H2,1-2H3
InChIKeyOPSAJFUFCZTCKD-UHFFFAOYSA-N
XLogP3.97
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.97
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-methoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide
CID 55913266
5-bromo-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]thiophene-2-sulfonamide
CID 55913944
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
4-[(dipropylsulfamoylamino)methyl]-2-phenoxypyridine
CID 47064941
4-cyano-N-[[2-(4-methoxyphenoxy)-4-pyridinyl]methyl]benzenesulfonamide
CID 55914039
N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2,6-dimethylmorpholine-4-sulfonamide
CID 47065243
3-[(2,4-dimethylphenyl)sulfonylamino]-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]propanamide
CID 55945803
N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55886933
N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 62969091
2-methyl-6-nitro-N-pentylbenzenesulfonamide
CID 47034876

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide?
The IUPAC name of N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide (CID 55914573) is N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide?
The canonical SMILES for N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide is CCOc1ccc(Oc2cc(CNS(=O)(=O)c3c(C)cccc3[N+](=O)[O-])ccn2)cc1.
What is the InChIKey of N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide?
The InChIKey is OPSAJFUFCZTCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S/c1-3-29-17-7-9-18(10-8-17)30-20-13-16(11-12-22-20)14-23-31(27,28)21-15(2)5-4-6-19(21)24(25)26/h4-13,23H,3,14H2,1-2H3.
What are the key properties of N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide?
N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide has a molecular weight of 443.48 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-6-nitrobenzenesulfonamide is sourced from PubChem (CID 55914573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).