N-(4-aminophenyl)-3-(2-methylbutylsulfonyl)propanamide

C14H22N2O3S — CID 107751605

IUPACN-(4-aminophenyl)-3-(2-methylbutylsulfonyl)propanamide
SMILESCCC(C)CS(=O)(=O)CCC(=O)Nc1ccc(N)cc1
InChIInChI=1S/C14H22N2O3S/c1-3-11(2)10-20(18,19)9-8-14(17)16-13-6-4-12(15)5-7-13/h4-7,11H,3,8-10,15H2,1-2H3,(H,16,17)
InChIKeyWDZLAFRWXWGFHX-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.06
Rot. Bonds7

About N-(4-aminophenyl)-3-(2-methylbutylsulfonyl)propanamide

N-(4-aminophenyl)-3-(2-methylbutylsulfonyl)propanamide (PubChem CID 107751605) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is N-(4-aminophenyl)-3-(2-methylbutylsulfonyl)propanamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-3-(2-methylbutylsulfonyl)propanamide
PubChem CID107751605
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC NameN-(4-aminophenyl)-3-(2-methylbutylsulfonyl)propanamide
SMILESCCC(C)CS(=O)(=O)CCC(=O)Nc1ccc(N)cc1
InChIInChI=1S/C14H22N2O3S/c1-3-11(2)10-20(18,19)9-8-14(17)16-13-6-4-12(15)5-7-13/h4-7,11H,3,8-10,15H2,1-2H3,(H,16,17)
InChIKeyWDZLAFRWXWGFHX-UHFFFAOYSA-N
XLogP2.06
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[4-(aminomethyl)phenyl]-3-(2-methylpropylsulfonyl)propanamide
CID 64698213
N-(4-aminophenyl)-2-[methyl(2-methylbutyl)amino]acetamide
CID 43295413
N-(4-aminophenyl)-2-methylsulfonylacetamide
CID 61025052
N-(4-aminophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propanamide
CID 79844997
N-[4-(4-aminophenyl)phenyl]pentanamide
CID 90390735
N-(4-aminophenyl)-4-pentylsulfanylbutanamide
CID 107748509
N-[4-(aminomethyl)phenyl]-3-butylsulfonylpropanamide
CID 64696802
N-(4-aminophenyl)-3-(diethylamino)butanamide
CID 57129481
N-(4-aminophenyl)-2-(3-methylbutan-2-ylsulfinyl)acetamide
CID 107753657
N-[4-[3-(4-aminophenyl)propanoylamino]phenyl]butanamide
CID 54795313
N-(2-hydroxyphenyl)-3-(2-methylpropylsulfonyl)propanamide
CID 47038208
N-(4-butylphenyl)-3-methylsulfonylpropanamide
CID 127504583

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-3-(2-methylbutylsulfonyl)propanamide?
The IUPAC name of N-(4-aminophenyl)-3-(2-methylbutylsulfonyl)propanamide (CID 107751605) is N-(4-aminophenyl)-3-(2-methylbutylsulfonyl)propanamide.
What is the SMILES notation for N-(4-aminophenyl)-3-(2-methylbutylsulfonyl)propanamide?
The canonical SMILES for N-(4-aminophenyl)-3-(2-methylbutylsulfonyl)propanamide is CCC(C)CS(=O)(=O)CCC(=O)Nc1ccc(N)cc1.
What is the InChIKey of N-(4-aminophenyl)-3-(2-methylbutylsulfonyl)propanamide?
The InChIKey is WDZLAFRWXWGFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-3-11(2)10-20(18,19)9-8-14(17)16-13-6-4-12(15)5-7-13/h4-7,11H,3,8-10,15H2,1-2H3,(H,16,17).
What are the key properties of N-(4-aminophenyl)-3-(2-methylbutylsulfonyl)propanamide?
N-(4-aminophenyl)-3-(2-methylbutylsulfonyl)propanamide has a molecular weight of 298.41 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-3-(2-methylbutylsulfonyl)propanamide is sourced from PubChem (CID 107751605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).