2-(2-methoxy-5-methyl-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-naphthalen-1-ylacetamide

C27H25N3O6S — CID 30173858

IUPAC2-(2-methoxy-5-methyl-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-naphthalen-1-ylacetamide
SMILESCOc1ccc(C)cc1N(CC(=O)Nc1cccc2ccccc12)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C27H25N3O6S/c1-18-11-14-26(36-3)25(15-18)29(37(34,35)21-13-12-19(2)24(16-21)30(32)33)17-27(31)28-23-10-6-8-20-7-4-5-9-22(20)23/h4-16H,17H2,1-3H3,(H,28,31)
InChIKeyWHAJFXPLLFKQAF-UHFFFAOYSA-N
MW519.58 g/mol
LogP5.21
Rot. Bonds8

About 2-(2-methoxy-5-methyl-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-naphthalen-1-ylacetamide

2-(2-methoxy-5-methyl-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-naphthalen-1-ylacetamide (PubChem CID 30173858) has the molecular formula C27H25N3O6S and a molecular weight of 519.58 g/mol. Its IUPAC name is 2-(2-methoxy-5-methyl-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-(2-methoxy-5-methyl-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-naphthalen-1-ylacetamide
PubChem CID30173858
Molecular FormulaC27H25N3O6S
Molecular Weight519.58 g/mol
Exact Mass519.15
IUPAC Name2-(2-methoxy-5-methyl-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-naphthalen-1-ylacetamide
SMILESCOc1ccc(C)cc1N(CC(=O)Nc1cccc2ccccc12)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C27H25N3O6S/c1-18-11-14-26(36-3)25(15-18)29(37(34,35)21-13-12-19(2)24(16-21)30(32)33)17-27(31)28-23-10-6-8-20-7-4-5-9-22(20)23/h4-16H,17H2,1-3H3,(H,28,31)
InChIKeyWHAJFXPLLFKQAF-UHFFFAOYSA-N
XLogP5.21
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 55.21
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-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2,5-dimethylphenyl)acetamide
CID 51345475
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-methoxy-5-methylphenyl)acetamide
CID 51345513
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-ethoxyphenyl)acetamide
CID 2942497
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2948060
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(5-chloro-2-phenoxyphenyl)acetamide
CID 126276520
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(3-chlorophenyl)acetamide
CID 51345480
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2,5-dimethoxyphenyl)acetamide
CID 51345487
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 51345504
N-(2-fluorophenyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2280003
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]ethyl]acetamide
CID 43891802
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-naphthalen-1-ylacetamide
CID 30259391
N-(2,4-dimethylphenyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30172229

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-5-methyl-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-naphthalen-1-ylacetamide?
The IUPAC name of 2-(2-methoxy-5-methyl-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-naphthalen-1-ylacetamide (CID 30173858) is 2-(2-methoxy-5-methyl-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-(2-methoxy-5-methyl-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-naphthalen-1-ylacetamide?
The canonical SMILES for 2-(2-methoxy-5-methyl-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-naphthalen-1-ylacetamide is COc1ccc(C)cc1N(CC(=O)Nc1cccc2ccccc12)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(2-methoxy-5-methyl-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-naphthalen-1-ylacetamide?
The InChIKey is WHAJFXPLLFKQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6S/c1-18-11-14-26(36-3)25(15-18)29(37(34,35)21-13-12-19(2)24(16-21)30(32)33)17-27(31)28-23-10-6-8-20-7-4-5-9-22(20)23/h4-16H,17H2,1-3H3,(H,28,31).
What are the key properties of 2-(2-methoxy-5-methyl-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-naphthalen-1-ylacetamide?
2-(2-methoxy-5-methyl-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-naphthalen-1-ylacetamide has a molecular weight of 519.58 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-5-methyl-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 30173858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).