N-(2-amino-5-chlorophenyl)-3-butylsulfonylpropanamide

C13H19ClN2O3S — CID 43615882

IUPACN-(2-amino-5-chlorophenyl)-3-butylsulfonylpropanamide
SMILESCCCCS(=O)(=O)CCC(=O)Nc1cc(Cl)ccc1N
InChIInChI=1S/C13H19ClN2O3S/c1-2-3-7-20(18,19)8-6-13(17)16-12-9-10(14)4-5-11(12)15/h4-5,9H,2-3,6-8,15H2,1H3,(H,16,17)
InChIKeyJCUIPPSAIBDVIT-UHFFFAOYSA-N
MW318.83 g/mol
LogP2.47
Rot. Bonds7

About N-(2-amino-5-chlorophenyl)-3-butylsulfonylpropanamide

N-(2-amino-5-chlorophenyl)-3-butylsulfonylpropanamide (PubChem CID 43615882) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is N-(2-amino-5-chlorophenyl)-3-butylsulfonylpropanamide.

Molecular Properties

Compound NameN-(2-amino-5-chlorophenyl)-3-butylsulfonylpropanamide
PubChem CID43615882
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC NameN-(2-amino-5-chlorophenyl)-3-butylsulfonylpropanamide
SMILESCCCCS(=O)(=O)CCC(=O)Nc1cc(Cl)ccc1N
InChIInChI=1S/C13H19ClN2O3S/c1-2-3-7-20(18,19)8-6-13(17)16-12-9-10(14)4-5-11(12)15/h4-5,9H,2-3,6-8,15H2,1H3,(H,16,17)
InChIKeyJCUIPPSAIBDVIT-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-(2-amino-5-chlorophenyl)-2-ethylsulfonylacetamide
CID 43444676
N-(2-amino-4-methoxyphenyl)-3-butylsulfonylpropanamide
CID 43615944
N-(2-amino-5-chlorophenyl)-3-pentylsulfinylpropanamide
CID 107753533
N-(2-amino-5-chlorophenyl)-3-propoxypropanamide
CID 43247865
N-(2-amino-5-chlorophenyl)-2-pentoxyacetamide
CID 43274990
N-(2-amino-5-chlorophenyl)-4-[methyl(propan-2-yl)amino]butanamide
CID 16790772
N-(2-amino-5-chlorophenyl)-2-heptoxyacetamide
CID 43127087
N-(2-amino-5-chlorophenyl)-3-[2-hydroxyethyl(methyl)amino]propanamide
CID 54879333
N-(2-amino-4-chlorophenyl)-3-pentylsulfinylpropanamide
CID 107753534
N-(2,5-dichlorophenyl)hexanamide
CID 5055577
N-(2-amino-5-chlorophenyl)-3,3-dimethylbutanamide
CID 16794866
N-(2-amino-5-chlorophenyl)-2-ethylhexanamide
CID 43125435

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-chlorophenyl)-3-butylsulfonylpropanamide?
The IUPAC name of N-(2-amino-5-chlorophenyl)-3-butylsulfonylpropanamide (CID 43615882) is N-(2-amino-5-chlorophenyl)-3-butylsulfonylpropanamide.
What is the SMILES notation for N-(2-amino-5-chlorophenyl)-3-butylsulfonylpropanamide?
The canonical SMILES for N-(2-amino-5-chlorophenyl)-3-butylsulfonylpropanamide is CCCCS(=O)(=O)CCC(=O)Nc1cc(Cl)ccc1N.
What is the InChIKey of N-(2-amino-5-chlorophenyl)-3-butylsulfonylpropanamide?
The InChIKey is JCUIPPSAIBDVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3S/c1-2-3-7-20(18,19)8-6-13(17)16-12-9-10(14)4-5-11(12)15/h4-5,9H,2-3,6-8,15H2,1H3,(H,16,17).
What are the key properties of N-(2-amino-5-chlorophenyl)-3-butylsulfonylpropanamide?
N-(2-amino-5-chlorophenyl)-3-butylsulfonylpropanamide 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-(2-amino-5-chlorophenyl)-3-butylsulfonylpropanamide is sourced from PubChem (CID 43615882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).