2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide

C22H22N4O6S — CID 2897162

IUPAC2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide
SMILESCOc1ccc(N(CC(=O)NCc2ccncc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H22N4O6S/c1-16-3-8-20(13-21(16)26(28)29)33(30,31)25(18-4-6-19(32-2)7-5-18)15-22(27)24-14-17-9-11-23-12-10-17/h3-13H,14-15H2,1-2H3,(H,24,27)
InChIKeyXDQZNJNFVGHZLS-UHFFFAOYSA-N
MW470.51 g/mol
LogP2.82
Rot. Bonds9

About 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide

2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 2897162) has the molecular formula C22H22N4O6S and a molecular weight of 470.51 g/mol. Its IUPAC name is 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide
PubChem CID2897162
Molecular FormulaC22H22N4O6S
Molecular Weight470.51 g/mol
Exact Mass470.13
IUPAC Name2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide
SMILESCOc1ccc(N(CC(=O)NCc2ccncc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H22N4O6S/c1-16-3-8-20(13-21(16)26(28)29)33(30,31)25(18-4-6-19(32-2)7-5-18)15-22(27)24-14-17-9-11-23-12-10-17/h3-13H,14-15H2,1-2H3,(H,24,27)
InChIKeyXDQZNJNFVGHZLS-UHFFFAOYSA-N
XLogP2.82
TPSA131.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 52.82
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

2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-phenylethyl)acetamide
CID 2860878
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 51344863
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 43885581
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
CID 43896584
N-(2-cyclohexylsulfanylethyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 126034326
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126035393
N-(4-iodophenyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 2890634
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 2898535
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 3109573
N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 43896632
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 30227302
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 133217825

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide (CID 2897162) is 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide is COc1ccc(N(CC(=O)NCc2ccncc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is XDQZNJNFVGHZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6S/c1-16-3-8-20(13-21(16)26(28)29)33(30,31)25(18-4-6-19(32-2)7-5-18)15-22(27)24-14-17-9-11-23-12-10-17/h3-13H,14-15H2,1-2H3,(H,24,27).
What are the key properties of 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide?
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 470.51 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 2897162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).