N-(3-amino-4-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propanamide

C13H19ClN2O2S — CID 66139195

IUPACN-(3-amino-4-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propanamide
SMILESCC(CCO)SC(C)C(=O)Nc1ccc(Cl)c(N)c1
InChIInChI=1S/C13H19ClN2O2S/c1-8(5-6-17)19-9(2)13(18)16-10-3-4-11(14)12(15)7-10/h3-4,7-9,17H,5-6,15H2,1-2H3,(H,16,18)
InChIKeyQBJOWNAHZUPCHV-UHFFFAOYSA-N
MW302.83 g/mol
LogP2.75
Rot. Bonds6

About N-(3-amino-4-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propanamide

N-(3-amino-4-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propanamide (PubChem CID 66139195) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is N-(3-amino-4-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(3-amino-4-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propanamide
PubChem CID66139195
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC NameN-(3-amino-4-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propanamide
SMILESCC(CCO)SC(C)C(=O)Nc1ccc(Cl)c(N)c1
InChIInChI=1S/C13H19ClN2O2S/c1-8(5-6-17)19-9(2)13(18)16-10-3-4-11(14)12(15)7-10/h3-4,7-9,17H,5-6,15H2,1-2H3,(H,16,18)
InChIKeyQBJOWNAHZUPCHV-UHFFFAOYSA-N
XLogP2.75
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 52.75
H-Bond Donors ≤ 53
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)-2-(2-hydroxyethylsulfanyl)propanamide
CID 43617429
N-(3-amino-4-chlorophenyl)-2-[2-hydroxyethyl(methyl)amino]propanamide
CID 54879345
N-(3-amino-4-fluorophenyl)-2-butan-2-ylsulfanylpropanamide
CID 43188452
N-(3-amino-4-chlorophenyl)-2-(furan-2-ylmethylsulfanyl)propanamide
CID 43125053
N-(3-amino-4-chlorophenyl)-2-[ethyl(methyl)amino]propanamide
CID 43262968
N-(3-amino-4-chlorophenyl)-2-(dimethylamino)-3-methylbutanamide
CID 82224820
N-(3-amino-4-chlorophenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]propanamide
CID 115985453
N-(3-amino-4-chlorophenyl)-2-[(2-amino-2-oxoethyl)-methylamino]propanamide
CID 43373800
N-(3-amino-4-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropanamide
CID 62268721
N-(3-amino-4-chlorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 43104704
N-(3-amino-4-chlorophenyl)-2-(2,5-dimethylpyrazol-3-yl)sulfanylpropanamide
CID 62409917
N-(3-amino-4-chlorophenyl)-2-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide
CID 115985399

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propanamide?
The IUPAC name of N-(3-amino-4-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propanamide (CID 66139195) is N-(3-amino-4-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propanamide.
What is the SMILES notation for N-(3-amino-4-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propanamide?
The canonical SMILES for N-(3-amino-4-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propanamide is CC(CCO)SC(C)C(=O)Nc1ccc(Cl)c(N)c1.
What is the InChIKey of N-(3-amino-4-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propanamide?
The InChIKey is QBJOWNAHZUPCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S/c1-8(5-6-17)19-9(2)13(18)16-10-3-4-11(14)12(15)7-10/h3-4,7-9,17H,5-6,15H2,1-2H3,(H,16,18).
What are the key properties of N-(3-amino-4-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propanamide?
N-(3-amino-4-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propanamide has a molecular weight of 302.83 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propanamide is sourced from PubChem (CID 66139195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).