N-[2-(2,5-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide

C21H27N3O6S — CID 133166157

IUPACN-[2-(2,5-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
SMILESCCC(C(=O)NCCOc1cc(C)ccc1C)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C21H27N3O6S/c1-5-19(21(25)22-11-12-30-20-13-15(2)9-10-16(20)3)23(31(4,28)29)17-7-6-8-18(14-17)24(26)27/h6-10,13-14,19H,5,11-12H2,1-4H3,(H,22,25)
InChIKeyOXQQQFCJVALZLW-UHFFFAOYSA-N
MW449.53 g/mol
LogP2.95
Rot. Bonds10

About N-[2-(2,5-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide

N-[2-(2,5-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide (PubChem CID 133166157) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[2-(2,5-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide.

Molecular Properties

Compound NameN-[2-(2,5-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
PubChem CID133166157
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC NameN-[2-(2,5-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
SMILESCCC(C(=O)NCCOc1cc(C)ccc1C)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C21H27N3O6S/c1-5-19(21(25)22-11-12-30-20-13-15(2)9-10-16(20)3)23(31(4,28)29)17-7-6-8-18(14-17)24(26)27/h6-10,13-14,19H,5,11-12H2,1-4H3,(H,22,25)
InChIKeyOXQQQFCJVALZLW-UHFFFAOYSA-N
XLogP2.95
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze N-[2-(2,5-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2,3-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133166003
2-(4-chloro-N-methylsulfonylanilino)-N-[2-(2,5-dimethylphenoxy)ethyl]butanamide
CID 133166075
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(2,5-dimethylphenoxy)ethyl]butanamide
CID 133166143
(2R)-N-[2-(2,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 125071864
N-[(3-ethoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132670537
N-(2-ethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132662566
N-(4-chloro-2-methylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132667814
(2S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 125042774
N-[(4-fluorophenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132663488
N-(2-methyl-3-nitrophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132670706
(2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 100622519
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)butanamide
CID 132666046

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The IUPAC name of N-[2-(2,5-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide (CID 133166157) is N-[2-(2,5-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide.
What is the SMILES notation for N-[2-(2,5-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The canonical SMILES for N-[2-(2,5-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide is CCC(C(=O)NCCOc1cc(C)ccc1C)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O.
What is the InChIKey of N-[2-(2,5-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The InChIKey is OXQQQFCJVALZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-5-19(21(25)22-11-12-30-20-13-15(2)9-10-16(20)3)23(31(4,28)29)17-7-6-8-18(14-17)24(26)27/h6-10,13-14,19H,5,11-12H2,1-4H3,(H,22,25).
What are the key properties of N-[2-(2,5-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
N-[2-(2,5-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide has a molecular weight of 449.53 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide is sourced from PubChem (CID 133166157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).