2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide

C20H25N3O5S — CID 94013151

IUPAC2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
SMILESCC[C@H](NC(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O)c1ccc(C)cc1
InChIInChI=1S/C20H25N3O5S/c1-5-18(16-9-6-14(2)7-10-16)21-20(24)13-22(29(4,27)28)19-12-17(23(25)26)11-8-15(19)3/h6-12,18H,5,13H2,1-4H3,(H,21,24)/t18-/m0/s1
InChIKeyBINWXWOHCJIYOK-SFHVURJKSA-N
MW419.50 g/mol
LogP3.25
Rot. Bonds8

About 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide

2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide (PubChem CID 94013151) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
PubChem CID94013151
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
SMILESCC[C@H](NC(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O)c1ccc(C)cc1
InChIInChI=1S/C20H25N3O5S/c1-5-18(16-9-6-14(2)7-10-16)21-20(24)13-22(29(4,27)28)19-12-17(23(25)26)11-8-15(19)3/h6-12,18H,5,13H2,1-4H3,(H,21,24)/t18-/m0/s1
InChIKeyBINWXWOHCJIYOK-SFHVURJKSA-N
XLogP3.25
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(1R)-1-(2,4-dimethylphenyl)propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 30254871
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide
CID 19061940
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)propyl]acetamide
CID 92685281
N-[(1S)-1-(4-methylphenyl)propyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 30274932
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(3,4-dimethylphenyl)propyl]acetamide
CID 30222970
2-(2-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 99958229
N-[1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 133265347
2-(3-methyl-N-methylsulfonylanilino)-N-[1-(4-methylphenyl)propyl]acetamide
CID 43902646
2-(2-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 28573016
N-(3-methoxypropyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 53280945
N-(4-fluorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 53280872
N-(4-iodophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 2199663

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide?
The IUPAC name of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide (CID 94013151) is 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide.
What is the SMILES notation for 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide?
The canonical SMILES for 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide is CC[C@H](NC(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O)c1ccc(C)cc1.
What is the InChIKey of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide?
The InChIKey is BINWXWOHCJIYOK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-5-18(16-9-6-14(2)7-10-16)21-20(24)13-22(29(4,27)28)19-12-17(23(25)26)11-8-15(19)3/h6-12,18H,5,13H2,1-4H3,(H,21,24)/t18-/m0/s1.
What are the key properties of 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide?
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide has a molecular weight of 419.50 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide is sourced from PubChem (CID 94013151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).