N-[(3-ethoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide

C20H25N3O6S — CID 132670537

IUPACN-[(3-ethoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
SMILESCCOc1cccc(CNC(=O)C(CC)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1
InChIInChI=1S/C20H25N3O6S/c1-4-19(20(24)21-14-15-8-6-11-18(12-15)29-5-2)22(30(3,27)28)16-9-7-10-17(13-16)23(25)26/h6-13,19H,4-5,14H2,1-3H3,(H,21,24)
InChIKeyYHYNLXWZUFBFLU-UHFFFAOYSA-N
MW435.50 g/mol
LogP2.85
Rot. Bonds10

About N-[(3-ethoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide

N-[(3-ethoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide (PubChem CID 132670537) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is N-[(3-ethoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide.

Molecular Properties

Compound NameN-[(3-ethoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
PubChem CID132670537
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC NameN-[(3-ethoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
SMILESCCOc1cccc(CNC(=O)C(CC)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1
InChIInChI=1S/C20H25N3O6S/c1-4-19(20(24)21-14-15-8-6-11-18(12-15)29-5-2)22(30(3,27)28)16-9-7-10-17(13-16)23(25)26/h6-13,19H,4-5,14H2,1-3H3,(H,21,24)
InChIKeyYHYNLXWZUFBFLU-UHFFFAOYSA-N
XLogP2.85
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.85
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-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-ethoxyphenyl)methyl]butanamide
CID 132670191
N-[(4-fluorophenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132663488
(2S)-N-[[4-(diethylamino)phenyl]methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 100622519
N-[2-(2,5-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133166157
N-[2-(2,3-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133166003
(2R)-N-[(3-ethoxyphenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 99132759
2-(N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53282926
N-(2-ethylphenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132662566
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-ethoxyphenyl)methyl]butanamide
CID 132671738
N-(2-methyl-3-nitrophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132670706
2-(4-methyl-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53284131
2-(N-methylsulfonyl-3-nitroanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 132666081

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The IUPAC name of N-[(3-ethoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide (CID 132670537) is N-[(3-ethoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide.
What is the SMILES notation for N-[(3-ethoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The canonical SMILES for N-[(3-ethoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide is CCOc1cccc(CNC(=O)C(CC)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1.
What is the InChIKey of N-[(3-ethoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
The InChIKey is YHYNLXWZUFBFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-4-19(20(24)21-14-15-8-6-11-18(12-15)29-5-2)22(30(3,27)28)16-9-7-10-17(13-16)23(25)26/h6-13,19H,4-5,14H2,1-3H3,(H,21,24).
What are the key properties of N-[(3-ethoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide?
N-[(3-ethoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide has a molecular weight of 435.50 g/mol, XLogP of 2.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide is sourced from PubChem (CID 132670537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).