2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide

C27H31N3O6S — CID 133217825

IUPAC2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
SMILESCOc1ccc(N(CC(=O)NC(C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C27H31N3O6S/c1-17-7-12-24(15-26(17)30(32)33)37(34,35)29(22-8-10-23(36-6)11-9-22)16-27(31)28-21(5)25-14-19(3)18(2)13-20(25)4/h7-15,21H,16H2,1-6H3,(H,28,31)
InChIKeyYEWBXTNGZOQGSM-UHFFFAOYSA-N
MW525.63 g/mol
LogP4.91
Rot. Bonds9

About 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide

2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide (PubChem CID 133217825) has the molecular formula C27H31N3O6S and a molecular weight of 525.63 g/mol. Its IUPAC name is 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
PubChem CID133217825
Molecular FormulaC27H31N3O6S
Molecular Weight525.63 g/mol
Exact Mass525.19
IUPAC Name2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
SMILESCOc1ccc(N(CC(=O)NC(C)c2cc(C)c(C)cc2C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C27H31N3O6S/c1-17-7-12-24(15-26(17)30(32)33)37(34,35)29(22-8-10-23(36-6)11-9-22)16-27(31)28-21(5)25-14-19(3)18(2)13-20(25)4/h7-15,21H,16H2,1-6H3,(H,28,31)
InChIKeyYEWBXTNGZOQGSM-UHFFFAOYSA-N
XLogP4.91
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 54.91
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-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 125048873
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 43885581
N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 43896632
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 99130148
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 30227302
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 133188704
N-(4-iodophenyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 2890634
2-(4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30401519
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 2897162
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-phenylethyl)acetamide
CID 2860878
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 125085697
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
CID 43896584

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide?
The IUPAC name of 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide (CID 133217825) is 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide is COc1ccc(N(CC(=O)NC(C)c2cc(C)c(C)cc2C)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-[1-(2,4,5-trimethylphenyl)ethyl]acetamide?
The InChIKey is YEWBXTNGZOQGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6S/c1-17-7-12-24(15-26(17)30(32)33)37(34,35)29(22-8-10-23(36-6)11-9-22)16-27(31)28-21(5)25-14-19(3)18(2)13-20(25)4/h7-15,21H,16H2,1-6H3,(H,28,31).
What are the key properties of 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide?
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide has a molecular weight of 525.63 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide is sourced from PubChem (CID 133217825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).