N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-naphthalen-2-ylsulfanylacetamide

C21H21N3O5S2 — CID 27336137

IUPACN-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-naphthalen-2-ylsulfanylacetamide
SMILESCS(=O)(=O)c1ccc(NCCNC(=O)CSc2ccc3ccccc3c2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H21N3O5S2/c1-31(28,29)18-8-9-19(20(13-18)24(26)27)22-10-11-23-21(25)14-30-17-7-6-15-4-2-3-5-16(15)12-17/h2-9,12-13,22H,10-11,14H2,1H3,(H,23,25)
InChIKeyMXSMFYDKNFBVAZ-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.47
Rot. Bonds9

About N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-naphthalen-2-ylsulfanylacetamide

N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-naphthalen-2-ylsulfanylacetamide (PubChem CID 27336137) has the molecular formula C21H21N3O5S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-naphthalen-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-naphthalen-2-ylsulfanylacetamide
PubChem CID27336137
Molecular FormulaC21H21N3O5S2
Molecular Weight459.55 g/mol
Exact Mass459.09
IUPAC NameN-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-naphthalen-2-ylsulfanylacetamide
SMILESCS(=O)(=O)c1ccc(NCCNC(=O)CSc2ccc3ccccc3c2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H21N3O5S2/c1-31(28,29)18-8-9-19(20(13-18)24(26)27)22-10-11-23-21(25)14-30-17-7-6-15-4-2-3-5-16(15)12-17/h2-9,12-13,22H,10-11,14H2,1H3,(H,23,25)
InChIKeyMXSMFYDKNFBVAZ-UHFFFAOYSA-N
XLogP3.47
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine
CID 7569692
(2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide
CID 25493936
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 46547039
2-(3,5-dimethylphenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 27336180
2-cyclohexyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 46628552
N-benzyl-2-(4-methylsulfonyl-2-nitroanilino)acetamide
CID 9032795
3-(2-methyl-4-oxoquinazolin-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide
CID 37020807
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenylbut-2-enamide
CID 55871955
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenoxybenzamide
CID 41283983
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 55699692
2-(2,4-dimethoxyphenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 41284052
3-(3,4-dichlorophenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]propanamide
CID 55607478

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-naphthalen-2-ylsulfanylacetamide?
The IUPAC name of N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-naphthalen-2-ylsulfanylacetamide (CID 27336137) is N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-naphthalen-2-ylsulfanylacetamide.
What is the SMILES notation for N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-naphthalen-2-ylsulfanylacetamide?
The canonical SMILES for N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-naphthalen-2-ylsulfanylacetamide is CS(=O)(=O)c1ccc(NCCNC(=O)CSc2ccc3ccccc3c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-naphthalen-2-ylsulfanylacetamide?
The InChIKey is MXSMFYDKNFBVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S2/c1-31(28,29)18-8-9-19(20(13-18)24(26)27)22-10-11-23-21(25)14-30-17-7-6-15-4-2-3-5-16(15)12-17/h2-9,12-13,22H,10-11,14H2,1H3,(H,23,25).
What are the key properties of N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-naphthalen-2-ylsulfanylacetamide?
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-naphthalen-2-ylsulfanylacetamide has a molecular weight of 459.55 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-naphthalen-2-ylsulfanylacetamide is sourced from PubChem (CID 27336137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).