N-(3-amino-4-chlorophenyl)-4-propan-2-ylsulfinylbutanamide

C13H19ClN2O2S — CID 61289260

IUPACN-(3-amino-4-chlorophenyl)-4-propan-2-ylsulfinylbutanamide
SMILESCC(C)S(=O)CCCC(=O)Nc1ccc(Cl)c(N)c1
InChIInChI=1S/C13H19ClN2O2S/c1-9(2)19(18)7-3-4-13(17)16-10-5-6-11(14)12(15)8-10/h5-6,8-9H,3-4,7,15H2,1-2H3,(H,16,17)
InChIKeyBZPSXONHJOMZGK-UHFFFAOYSA-N
MW302.83 g/mol
LogP2.80
Rot. Bonds6

About N-(3-amino-4-chlorophenyl)-4-propan-2-ylsulfinylbutanamide

N-(3-amino-4-chlorophenyl)-4-propan-2-ylsulfinylbutanamide (PubChem CID 61289260) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is N-(3-amino-4-chlorophenyl)-4-propan-2-ylsulfinylbutanamide.

Molecular Properties

Compound NameN-(3-amino-4-chlorophenyl)-4-propan-2-ylsulfinylbutanamide
PubChem CID61289260
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC NameN-(3-amino-4-chlorophenyl)-4-propan-2-ylsulfinylbutanamide
SMILESCC(C)S(=O)CCCC(=O)Nc1ccc(Cl)c(N)c1
InChIInChI=1S/C13H19ClN2O2S/c1-9(2)19(18)7-3-4-13(17)16-10-5-6-11(14)12(15)8-10/h5-6,8-9H,3-4,7,15H2,1-2H3,(H,16,17)
InChIKeyBZPSXONHJOMZGK-UHFFFAOYSA-N
XLogP2.80
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-chlorophenyl)-3-(3-methylbutan-2-ylsulfinyl)propanamide
CID 107753655
N-(3-amino-4-chlorophenyl)decanamide
CID 65447970
N-(3-amino-4-chlorophenyl)-3-(2-methylbutylsulfinyl)propanamide
CID 107753767
N-(3-amino-4-chlorophenyl)-4-[butan-2-yl(methyl)amino]butanamide
CID 43272519
N-(3-amino-4-chlorophenyl)-4-(2-methylbutylsulfanyl)butanamide
CID 107748971
N-(3-amino-4-chlorophenyl)-2-butylsulfinylacetamide
CID 61287224
N-(3-amino-4-chlorophenyl)-4-propylsulfonylbutanamide
CID 43444857
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)-3-[3-(dimethylamino)propyl-methylamino]propanamide
CID 63694949
N-(3-amino-2-methylphenyl)-4-propan-2-ylsulfinylbutanamide
CID 61286429
N-(3-amino-4-chlorophenyl)-3-pentylsulfanylpropanamide
CID 107748453

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-chlorophenyl)-4-propan-2-ylsulfinylbutanamide?
The IUPAC name of N-(3-amino-4-chlorophenyl)-4-propan-2-ylsulfinylbutanamide (CID 61289260) is N-(3-amino-4-chlorophenyl)-4-propan-2-ylsulfinylbutanamide.
What is the SMILES notation for N-(3-amino-4-chlorophenyl)-4-propan-2-ylsulfinylbutanamide?
The canonical SMILES for N-(3-amino-4-chlorophenyl)-4-propan-2-ylsulfinylbutanamide is CC(C)S(=O)CCCC(=O)Nc1ccc(Cl)c(N)c1.
What is the InChIKey of N-(3-amino-4-chlorophenyl)-4-propan-2-ylsulfinylbutanamide?
The InChIKey is BZPSXONHJOMZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S/c1-9(2)19(18)7-3-4-13(17)16-10-5-6-11(14)12(15)8-10/h5-6,8-9H,3-4,7,15H2,1-2H3,(H,16,17).
What are the key properties of N-(3-amino-4-chlorophenyl)-4-propan-2-ylsulfinylbutanamide?
N-(3-amino-4-chlorophenyl)-4-propan-2-ylsulfinylbutanamide has a molecular weight of 302.83 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-chlorophenyl)-4-propan-2-ylsulfinylbutanamide is sourced from PubChem (CID 61289260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).