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

C13H19ClN2O2S — CID 107770520

IUPACN-(4-amino-2-chlorophenyl)-3-(3-hydroxybutan-2-ylsulfanyl)propanamide
SMILESCC(O)C(C)SCCC(=O)Nc1ccc(N)cc1Cl
InChIInChI=1S/C13H19ClN2O2S/c1-8(17)9(2)19-6-5-13(18)16-12-4-3-10(15)7-11(12)14/h3-4,7-9,17H,5-6,15H2,1-2H3,(H,16,18)
InChIKeyIYPAEQSJWVQYNK-UHFFFAOYSA-N
MW302.83 g/mol
LogP2.75
Rot. Bonds6

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

N-(4-amino-2-chlorophenyl)-3-(3-hydroxybutan-2-ylsulfanyl)propanamide (PubChem CID 107770520) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is N-(4-amino-2-chlorophenyl)-3-(3-hydroxybutan-2-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(4-amino-2-chlorophenyl)-3-(3-hydroxybutan-2-ylsulfanyl)propanamide
PubChem CID107770520
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC NameN-(4-amino-2-chlorophenyl)-3-(3-hydroxybutan-2-ylsulfanyl)propanamide
SMILESCC(O)C(C)SCCC(=O)Nc1ccc(N)cc1Cl
InChIInChI=1S/C13H19ClN2O2S/c1-8(17)9(2)19-6-5-13(18)16-12-4-3-10(15)7-11(12)14/h3-4,7-9,17H,5-6,15H2,1-2H3,(H,16,18)
InChIKeyIYPAEQSJWVQYNK-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-(4-amino-2-methylphenyl)-3-(3-hydroxybutan-2-ylsulfanyl)propanamide
CID 107770540
N-(4-amino-2-chlorophenyl)-3-(3-methylbutylsulfanyl)propanamide
CID 107749068
N-(4-amino-2-chlorophenyl)-4-methylpentanamide
CID 28776887
N-(4-amino-2-chlorophenyl)-3-(2-hydroxyethylsulfanyl)propanamide
CID 43617467
N-(4-amino-2-chlorophenyl)-3-benzylsulfanylpropanamide
CID 30053679
N-(2-amino-4-methoxyphenyl)-4-(3-hydroxybutan-2-ylsulfanyl)butanamide
CID 107770402
N-(4-amino-2-chlorophenyl)-2-pentylsulfanylacetamide
CID 107748600
N-(4-amino-2-chlorophenyl)-4-(dipropylamino)butanamide
CID 16778958
N-(4-amino-2-chlorophenyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 62254699
N-(4-amino-2-chlorophenyl)-2-(3-hydroxypropylsulfanyl)propanamide
CID 66114719
N-(4-amino-2-chlorophenyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 106922198
N-(4-amino-2-chlorophenyl)-3-[methyl(2-propan-2-yloxyethyl)amino]propanamide
CID 81035190

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-chlorophenyl)-3-(3-hydroxybutan-2-ylsulfanyl)propanamide?
The IUPAC name of N-(4-amino-2-chlorophenyl)-3-(3-hydroxybutan-2-ylsulfanyl)propanamide (CID 107770520) is N-(4-amino-2-chlorophenyl)-3-(3-hydroxybutan-2-ylsulfanyl)propanamide.
What is the SMILES notation for N-(4-amino-2-chlorophenyl)-3-(3-hydroxybutan-2-ylsulfanyl)propanamide?
The canonical SMILES for N-(4-amino-2-chlorophenyl)-3-(3-hydroxybutan-2-ylsulfanyl)propanamide is CC(O)C(C)SCCC(=O)Nc1ccc(N)cc1Cl.
What is the InChIKey of N-(4-amino-2-chlorophenyl)-3-(3-hydroxybutan-2-ylsulfanyl)propanamide?
The InChIKey is IYPAEQSJWVQYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S/c1-8(17)9(2)19-6-5-13(18)16-12-4-3-10(15)7-11(12)14/h3-4,7-9,17H,5-6,15H2,1-2H3,(H,16,18).
What are the key properties of N-(4-amino-2-chlorophenyl)-3-(3-hydroxybutan-2-ylsulfanyl)propanamide?
N-(4-amino-2-chlorophenyl)-3-(3-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-(4-amino-2-chlorophenyl)-3-(3-hydroxybutan-2-ylsulfanyl)propanamide is sourced from PubChem (CID 107770520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).