N-(3-amino-4-chlorophenyl)-4-propylsulfonylbutanamide

C13H19ClN2O3S — CID 43444857

IUPACN-(3-amino-4-chlorophenyl)-4-propylsulfonylbutanamide
SMILESCCCS(=O)(=O)CCCC(=O)Nc1ccc(Cl)c(N)c1
InChIInChI=1S/C13H19ClN2O3S/c1-2-7-20(18,19)8-3-4-13(17)16-10-5-6-11(14)12(15)9-10/h5-6,9H,2-4,7-8,15H2,1H3,(H,16,17)
InChIKeyJKPFDOAIHRNANS-UHFFFAOYSA-N
MW318.83 g/mol
LogP2.47
Rot. Bonds7

About N-(3-amino-4-chlorophenyl)-4-propylsulfonylbutanamide

N-(3-amino-4-chlorophenyl)-4-propylsulfonylbutanamide (PubChem CID 43444857) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is N-(3-amino-4-chlorophenyl)-4-propylsulfonylbutanamide.

Molecular Properties

Compound NameN-(3-amino-4-chlorophenyl)-4-propylsulfonylbutanamide
PubChem CID43444857
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC NameN-(3-amino-4-chlorophenyl)-4-propylsulfonylbutanamide
SMILESCCCS(=O)(=O)CCCC(=O)Nc1ccc(Cl)c(N)c1
InChIInChI=1S/C13H19ClN2O3S/c1-2-7-20(18,19)8-3-4-13(17)16-10-5-6-11(14)12(15)9-10/h5-6,9H,2-4,7-8,15H2,1H3,(H,16,17)
InChIKeyJKPFDOAIHRNANS-UHFFFAOYSA-N
XLogP2.47
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-chlorophenyl)decanamide
CID 65447970
N-(3-amino-4-chlorophenyl)-4-(2-propoxyethoxy)butanamide
CID 63686148
N-(3-amino-4-chlorophenyl)-4-pentoxybutanamide
CID 43274939
N-(3-amino-4-chlorophenyl)-4-[butan-2-yl(methyl)amino]butanamide
CID 43272519
N-(3-amino-4-chlorophenyl)-2-(2-methoxyethylsulfonyl)acetamide
CID 43446244
N-[3-(aminomethyl)phenyl]-4-propylsulfonylbutanamide
CID 64698230
N-(3-amino-4-chlorophenyl)-3-(2-methylsulfonylethylsulfanyl)propanamide
CID 63659554
N-(3-amino-4-chlorophenyl)-3-pentylsulfanylpropanamide
CID 107748453
N-(3-amino-4-chlorophenyl)-3-[3-(dimethylamino)propyl-methylamino]propanamide
CID 63694949
N-(3-amino-4-chlorophenyl)-4-propan-2-ylsulfinylbutanamide
CID 61289260
N-(3-amino-4-chlorophenyl)-4-(3,4-dihydroxypyrrolidin-1-yl)butanamide
CID 106668037
N-(3-amino-4-chlorophenyl)-4-(2-methylbutylsulfanyl)butanamide
CID 107748971

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-chlorophenyl)-4-propylsulfonylbutanamide?
The IUPAC name of N-(3-amino-4-chlorophenyl)-4-propylsulfonylbutanamide (CID 43444857) is N-(3-amino-4-chlorophenyl)-4-propylsulfonylbutanamide.
What is the SMILES notation for N-(3-amino-4-chlorophenyl)-4-propylsulfonylbutanamide?
The canonical SMILES for N-(3-amino-4-chlorophenyl)-4-propylsulfonylbutanamide is CCCS(=O)(=O)CCCC(=O)Nc1ccc(Cl)c(N)c1.
What is the InChIKey of N-(3-amino-4-chlorophenyl)-4-propylsulfonylbutanamide?
The InChIKey is JKPFDOAIHRNANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3S/c1-2-7-20(18,19)8-3-4-13(17)16-10-5-6-11(14)12(15)9-10/h5-6,9H,2-4,7-8,15H2,1H3,(H,16,17).
What are the key properties of N-(3-amino-4-chlorophenyl)-4-propylsulfonylbutanamide?
N-(3-amino-4-chlorophenyl)-4-propylsulfonylbutanamide has a molecular weight of 318.83 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-chlorophenyl)-4-propylsulfonylbutanamide is sourced from PubChem (CID 43444857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).