N-[(4-methoxyphenyl)methyl]-2-(3-methyl-N-(4-methylphenyl)sulfonyl-2-nitroanilino)acetamide

C24H25N3O6S — CID 58009371

IUPACN-[(4-methoxyphenyl)methyl]-2-(3-methyl-N-(4-methylphenyl)sulfonyl-2-nitroanilino)acetamide
SMILESCOc1ccc(CNC(=O)CN(c2cccc(C)c2[N+](=O)[O-])S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H25N3O6S/c1-17-7-13-21(14-8-17)34(31,32)26(22-6-4-5-18(2)24(22)27(29)30)16-23(28)25-15-19-9-11-20(33-3)12-10-19/h4-14H,15-16H2,1-3H3,(H,25,28)
InChIKeyZHGFIHBYAAZEBV-UHFFFAOYSA-N
MW483.55 g/mol
LogP3.73
Rot. Bonds9

About N-[(4-methoxyphenyl)methyl]-2-(3-methyl-N-(4-methylphenyl)sulfonyl-2-nitroanilino)acetamide

N-[(4-methoxyphenyl)methyl]-2-(3-methyl-N-(4-methylphenyl)sulfonyl-2-nitroanilino)acetamide (PubChem CID 58009371) has the molecular formula C24H25N3O6S and a molecular weight of 483.55 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-(3-methyl-N-(4-methylphenyl)sulfonyl-2-nitroanilino)acetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-(3-methyl-N-(4-methylphenyl)sulfonyl-2-nitroanilino)acetamide
PubChem CID58009371
Molecular FormulaC24H25N3O6S
Molecular Weight483.55 g/mol
Exact Mass483.15
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-(3-methyl-N-(4-methylphenyl)sulfonyl-2-nitroanilino)acetamide
SMILESCOc1ccc(CNC(=O)CN(c2cccc(C)c2[N+](=O)[O-])S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H25N3O6S/c1-17-7-13-21(14-8-17)34(31,32)26(22-6-4-5-18(2)24(22)27(29)30)16-23(28)25-15-19-9-11-20(33-3)12-10-19/h4-14H,15-16H2,1-3H3,(H,25,28)
InChIKeyZHGFIHBYAAZEBV-UHFFFAOYSA-N
XLogP3.73
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 53.73
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

2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 1336957
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 51344352
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 51343966
N-[(4-fluorophenyl)methyl]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30305775
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 3109573
2-(3-chloro-2-methyl-N-(3-methylphenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 58009542
N-[(4-chlorophenyl)methyl]-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1338540
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 1338814
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-methylphenyl)methyl]acetamide
CID 1324576
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 30306036
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 3764513
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide
CID 53279465

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-(3-methyl-N-(4-methylphenyl)sulfonyl-2-nitroanilino)acetamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-(3-methyl-N-(4-methylphenyl)sulfonyl-2-nitroanilino)acetamide (CID 58009371) is N-[(4-methoxyphenyl)methyl]-2-(3-methyl-N-(4-methylphenyl)sulfonyl-2-nitroanilino)acetamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-(3-methyl-N-(4-methylphenyl)sulfonyl-2-nitroanilino)acetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-(3-methyl-N-(4-methylphenyl)sulfonyl-2-nitroanilino)acetamide is COc1ccc(CNC(=O)CN(c2cccc(C)c2[N+](=O)[O-])S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-(3-methyl-N-(4-methylphenyl)sulfonyl-2-nitroanilino)acetamide?
The InChIKey is ZHGFIHBYAAZEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6S/c1-17-7-13-21(14-8-17)34(31,32)26(22-6-4-5-18(2)24(22)27(29)30)16-23(28)25-15-19-9-11-20(33-3)12-10-19/h4-14H,15-16H2,1-3H3,(H,25,28).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-(3-methyl-N-(4-methylphenyl)sulfonyl-2-nitroanilino)acetamide?
N-[(4-methoxyphenyl)methyl]-2-(3-methyl-N-(4-methylphenyl)sulfonyl-2-nitroanilino)acetamide has a molecular weight of 483.55 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-(3-methyl-N-(4-methylphenyl)sulfonyl-2-nitroanilino)acetamide is sourced from PubChem (CID 58009371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).