N-[(1R)-1-(2,4-dimethylphenyl)propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide

C21H27N3O5S — CID 30254871

IUPACN-[(1R)-1-(2,4-dimethylphenyl)propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
SMILESCC[C@@H](NC(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O)c1ccc(C)cc1C
InChIInChI=1S/C21H27N3O5S/c1-6-19(18-10-7-14(2)11-16(18)4)22-21(25)13-23(30(5,28)29)20-12-17(24(26)27)9-8-15(20)3/h7-12,19H,6,13H2,1-5H3,(H,22,25)/t19-/m1/s1
InChIKeyGWISWXOUQSAXPG-LJQANCHMSA-N
MW433.53 g/mol
LogP3.55
Rot. Bonds8

About N-[(1R)-1-(2,4-dimethylphenyl)propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide

N-[(1R)-1-(2,4-dimethylphenyl)propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide (PubChem CID 30254871) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-[(1R)-1-(2,4-dimethylphenyl)propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,4-dimethylphenyl)propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
PubChem CID30254871
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC NameN-[(1R)-1-(2,4-dimethylphenyl)propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
SMILESCC[C@@H](NC(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O)c1ccc(C)cc1C
InChIInChI=1S/C21H27N3O5S/c1-6-19(18-10-7-14(2)11-16(18)4)22-21(25)13-23(30(5,28)29)20-12-17(24(26)27)9-8-15(20)3/h7-12,19H,6,13H2,1-5H3,(H,22,25)/t19-/m1/s1
InChIKeyGWISWXOUQSAXPG-LJQANCHMSA-N
XLogP3.55
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.55
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

2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 94013151
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide
CID 19061940
2-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)propyl]acetamide
CID 30225236
N-[1-(2,4-dimethylphenyl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 43898624
N-[1-(2,4-dimethylphenyl)propyl]-2-[methylsulfonyl(naphthalen-1-yl)amino]acetamide
CID 43896260
2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)propyl]acetamide
CID 30219832
N-[(1S)-1-(2,4-dimethylphenyl)propyl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 30242549
2-(4-tert-butyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,4-dimethylphenyl)propyl]acetamide
CID 30254324
N-[1-(2-methoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 133265347
N-[(1S)-1-(2,4-dimethylphenyl)propyl]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 30244091
2-chloro-N-[1-(2,4-dimethylphenyl)propyl]-4-nitrobenzamide
CID 132652757
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)propyl]acetamide
CID 92685281

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,4-dimethylphenyl)propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide?
The IUPAC name of N-[(1R)-1-(2,4-dimethylphenyl)propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide (CID 30254871) is N-[(1R)-1-(2,4-dimethylphenyl)propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide.
What is the SMILES notation for N-[(1R)-1-(2,4-dimethylphenyl)propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide?
The canonical SMILES for N-[(1R)-1-(2,4-dimethylphenyl)propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide is CC[C@@H](NC(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O)c1ccc(C)cc1C.
What is the InChIKey of N-[(1R)-1-(2,4-dimethylphenyl)propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide?
The InChIKey is GWISWXOUQSAXPG-LJQANCHMSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-6-19(18-10-7-14(2)11-16(18)4)22-21(25)13-23(30(5,28)29)20-12-17(24(26)27)9-8-15(20)3/h7-12,19H,6,13H2,1-5H3,(H,22,25)/t19-/m1/s1.
What are the key properties of N-[(1R)-1-(2,4-dimethylphenyl)propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide?
N-[(1R)-1-(2,4-dimethylphenyl)propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide has a molecular weight of 433.53 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,4-dimethylphenyl)propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide is sourced from PubChem (CID 30254871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).