N-(5-amino-2-methylphenyl)-4-(2-methoxyethylsulfonyl)butanamide

C14H22N2O4S — CID 43446193

IUPACN-(5-amino-2-methylphenyl)-4-(2-methoxyethylsulfonyl)butanamide
SMILESCOCCS(=O)(=O)CCCC(=O)Nc1cc(N)ccc1C
InChIInChI=1S/C14H22N2O4S/c1-11-5-6-12(15)10-13(11)16-14(17)4-3-8-21(18,19)9-7-20-2/h5-6,10H,3-4,7-9,15H2,1-2H3,(H,16,17)
InChIKeyDBIBJJHTWXFVDW-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.36
Rot. Bonds8

About N-(5-amino-2-methylphenyl)-4-(2-methoxyethylsulfonyl)butanamide

N-(5-amino-2-methylphenyl)-4-(2-methoxyethylsulfonyl)butanamide (PubChem CID 43446193) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-(5-amino-2-methylphenyl)-4-(2-methoxyethylsulfonyl)butanamide.

Molecular Properties

Compound NameN-(5-amino-2-methylphenyl)-4-(2-methoxyethylsulfonyl)butanamide
PubChem CID43446193
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC NameN-(5-amino-2-methylphenyl)-4-(2-methoxyethylsulfonyl)butanamide
SMILESCOCCS(=O)(=O)CCCC(=O)Nc1cc(N)ccc1C
InChIInChI=1S/C14H22N2O4S/c1-11-5-6-12(15)10-13(11)16-14(17)4-3-8-21(18,19)9-7-20-2/h5-6,10H,3-4,7-9,15H2,1-2H3,(H,16,17)
InChIKeyDBIBJJHTWXFVDW-UHFFFAOYSA-N
XLogP1.36
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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N-(5-amino-2-methylphenyl)-4-pyrrolidin-1-ylsulfonylbutanamide;hydrochloride
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N-(5-amino-2-methylphenyl)-4-(2-phenylethoxy)butanamide
CID 120569249
N-(5-amino-2-methylphenyl)-4-butan-2-yloxybutanamide
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N'-(5-amino-2-methylphenyl)-N-propylpentanediamide
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N-(2-cyanophenyl)-4-(2-methoxyethylsulfonyl)butanamide
CID 64690595
N-(5-amino-2-methylphenyl)-4-(3,3,3-trifluoropropoxy)butanamide
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Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-methylphenyl)-4-(2-methoxyethylsulfonyl)butanamide?
The IUPAC name of N-(5-amino-2-methylphenyl)-4-(2-methoxyethylsulfonyl)butanamide (CID 43446193) is N-(5-amino-2-methylphenyl)-4-(2-methoxyethylsulfonyl)butanamide.
What is the SMILES notation for N-(5-amino-2-methylphenyl)-4-(2-methoxyethylsulfonyl)butanamide?
The canonical SMILES for N-(5-amino-2-methylphenyl)-4-(2-methoxyethylsulfonyl)butanamide is COCCS(=O)(=O)CCCC(=O)Nc1cc(N)ccc1C.
What is the InChIKey of N-(5-amino-2-methylphenyl)-4-(2-methoxyethylsulfonyl)butanamide?
The InChIKey is DBIBJJHTWXFVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-11-5-6-12(15)10-13(11)16-14(17)4-3-8-21(18,19)9-7-20-2/h5-6,10H,3-4,7-9,15H2,1-2H3,(H,16,17).
What are the key properties of N-(5-amino-2-methylphenyl)-4-(2-methoxyethylsulfonyl)butanamide?
N-(5-amino-2-methylphenyl)-4-(2-methoxyethylsulfonyl)butanamide has a molecular weight of 314.41 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-methylphenyl)-4-(2-methoxyethylsulfonyl)butanamide is sourced from PubChem (CID 43446193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).