N-(3-amino-4-chlorophenyl)-3-(3-methylbutan-2-ylsulfinyl)propanamide

C14H21ClN2O2S — CID 107753655

IUPACN-(3-amino-4-chlorophenyl)-3-(3-methylbutan-2-ylsulfinyl)propanamide
SMILESCC(C)C(C)S(=O)CCC(=O)Nc1ccc(Cl)c(N)c1
InChIInChI=1S/C14H21ClN2O2S/c1-9(2)10(3)20(19)7-6-14(18)17-11-4-5-12(15)13(16)8-11/h4-5,8-10H,6-7,16H2,1-3H3,(H,17,18)
InChIKeyUZOPQKSMCCSTRL-UHFFFAOYSA-N
MW316.85 g/mol
LogP3.04
Rot. Bonds6

About N-(3-amino-4-chlorophenyl)-3-(3-methylbutan-2-ylsulfinyl)propanamide

N-(3-amino-4-chlorophenyl)-3-(3-methylbutan-2-ylsulfinyl)propanamide (PubChem CID 107753655) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is N-(3-amino-4-chlorophenyl)-3-(3-methylbutan-2-ylsulfinyl)propanamide.

Molecular Properties

Compound NameN-(3-amino-4-chlorophenyl)-3-(3-methylbutan-2-ylsulfinyl)propanamide
PubChem CID107753655
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC NameN-(3-amino-4-chlorophenyl)-3-(3-methylbutan-2-ylsulfinyl)propanamide
SMILESCC(C)C(C)S(=O)CCC(=O)Nc1ccc(Cl)c(N)c1
InChIInChI=1S/C14H21ClN2O2S/c1-9(2)10(3)20(19)7-6-14(18)17-11-4-5-12(15)13(16)8-11/h4-5,8-10H,6-7,16H2,1-3H3,(H,17,18)
InChIKeyUZOPQKSMCCSTRL-UHFFFAOYSA-N
XLogP3.04
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 53.04
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)-4-propan-2-ylsulfinylbutanamide
CID 61289260
N-(3-amino-4-chlorophenyl)-3-(2-methylbutylsulfinyl)propanamide
CID 107753767
N-[3-(aminomethyl)phenyl]-3-(3-methylbutan-2-ylsulfinyl)propanamide
CID 107767041
N-(3-amino-4-chlorophenyl)decanamide
CID 65447970
N-(3-amino-4-chlorophenyl)-2-butylsulfinylacetamide
CID 61287224
N-(2-amino-4-chlorophenyl)-4-(3-methylbutan-2-ylsulfinyl)butanamide
CID 107753724
N-(3-amino-4-chlorophenyl)-4-[butan-2-yl(methyl)amino]butanamide
CID 43272519
N-(3-amino-4-chlorophenyl)-3-(4-ethylpiperazin-1-yl)propanamide
CID 29053524
N-(3-amino-4-chlorophenyl)-3-(3,3-dimethylbutoxy)propanamide
CID 66234466
N-(3-amino-4-chlorophenyl)-4-(2-methylbutylsulfanyl)butanamide
CID 107748971
N-(3-amino-4-chlorophenyl)-3-(3-methyl-2-oxoimidazol-1-yl)propanamide
CID 80579065
N-(3-amino-4-chlorophenyl)-3-(2-hydroxyethylsulfanyl)propanamide
CID 43617463

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-chlorophenyl)-3-(3-methylbutan-2-ylsulfinyl)propanamide?
The IUPAC name of N-(3-amino-4-chlorophenyl)-3-(3-methylbutan-2-ylsulfinyl)propanamide (CID 107753655) is N-(3-amino-4-chlorophenyl)-3-(3-methylbutan-2-ylsulfinyl)propanamide.
What is the SMILES notation for N-(3-amino-4-chlorophenyl)-3-(3-methylbutan-2-ylsulfinyl)propanamide?
The canonical SMILES for N-(3-amino-4-chlorophenyl)-3-(3-methylbutan-2-ylsulfinyl)propanamide is CC(C)C(C)S(=O)CCC(=O)Nc1ccc(Cl)c(N)c1.
What is the InChIKey of N-(3-amino-4-chlorophenyl)-3-(3-methylbutan-2-ylsulfinyl)propanamide?
The InChIKey is UZOPQKSMCCSTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S/c1-9(2)10(3)20(19)7-6-14(18)17-11-4-5-12(15)13(16)8-11/h4-5,8-10H,6-7,16H2,1-3H3,(H,17,18).
What are the key properties of N-(3-amino-4-chlorophenyl)-3-(3-methylbutan-2-ylsulfinyl)propanamide?
N-(3-amino-4-chlorophenyl)-3-(3-methylbutan-2-ylsulfinyl)propanamide has a molecular weight of 316.85 g/mol, XLogP of 3.04, 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)-3-(3-methylbutan-2-ylsulfinyl)propanamide is sourced from PubChem (CID 107753655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).