N-(3-amino-4-chlorophenyl)-2-butylsulfinylacetamide

C12H17ClN2O2S — CID 61287224

IUPACN-(3-amino-4-chlorophenyl)-2-butylsulfinylacetamide
SMILESCCCCS(=O)CC(=O)Nc1ccc(Cl)c(N)c1
InChIInChI=1S/C12H17ClN2O2S/c1-2-3-6-18(17)8-12(16)15-9-4-5-10(13)11(14)7-9/h4-5,7H,2-3,6,8,14H2,1H3,(H,15,16)
InChIKeyYPMDNEBLNFUJDP-UHFFFAOYSA-N
MW288.80 g/mol
LogP2.41
Rot. Bonds6

About N-(3-amino-4-chlorophenyl)-2-butylsulfinylacetamide

N-(3-amino-4-chlorophenyl)-2-butylsulfinylacetamide (PubChem CID 61287224) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is N-(3-amino-4-chlorophenyl)-2-butylsulfinylacetamide.

Molecular Properties

Compound NameN-(3-amino-4-chlorophenyl)-2-butylsulfinylacetamide
PubChem CID61287224
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC NameN-(3-amino-4-chlorophenyl)-2-butylsulfinylacetamide
SMILESCCCCS(=O)CC(=O)Nc1ccc(Cl)c(N)c1
InChIInChI=1S/C12H17ClN2O2S/c1-2-3-6-18(17)8-12(16)15-9-4-5-10(13)11(14)7-9/h4-5,7H,2-3,6,8,14H2,1H3,(H,15,16)
InChIKeyYPMDNEBLNFUJDP-UHFFFAOYSA-N
XLogP2.41
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 52.41
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)decanamide
CID 65447970
N-(4-amino-2-chlorophenyl)-2-pentylsulfinylacetamide
CID 107753561
N-(3-amino-4-chlorophenyl)-2-[ethyl(methyl)amino]acetamide
CID 43263033
N-(3-amino-4-chlorophenyl)-4-propan-2-ylsulfinylbutanamide
CID 61289260
N-(3-amino-4-chlorophenyl)-3-(2-methylbutylsulfinyl)propanamide
CID 107753767
2-butylsulfinyl-N-(4-cyanophenyl)acetamide
CID 64692326
N-(3-amino-4-chlorophenyl)-4-pentoxybutanamide
CID 43274939
N-(3-amino-4-chlorophenyl)-3-pentylsulfanylpropanamide
CID 107748453
N-(3-amino-4-chlorophenyl)-3-(3-methylbutan-2-ylsulfinyl)propanamide
CID 107753655
4-chloro-3-[(2-pentylsulfinylacetyl)amino]benzoic acid
CID 107753190
N-(3-amino-4-chlorophenyl)-4-propylsulfonylbutanamide
CID 43444857
N-(3-amino-4-chlorophenyl)-4-(2-propoxyethoxy)butanamide
CID 63686148

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-chlorophenyl)-2-butylsulfinylacetamide?
The IUPAC name of N-(3-amino-4-chlorophenyl)-2-butylsulfinylacetamide (CID 61287224) is N-(3-amino-4-chlorophenyl)-2-butylsulfinylacetamide.
What is the SMILES notation for N-(3-amino-4-chlorophenyl)-2-butylsulfinylacetamide?
The canonical SMILES for N-(3-amino-4-chlorophenyl)-2-butylsulfinylacetamide is CCCCS(=O)CC(=O)Nc1ccc(Cl)c(N)c1.
What is the InChIKey of N-(3-amino-4-chlorophenyl)-2-butylsulfinylacetamide?
The InChIKey is YPMDNEBLNFUJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S/c1-2-3-6-18(17)8-12(16)15-9-4-5-10(13)11(14)7-9/h4-5,7H,2-3,6,8,14H2,1H3,(H,15,16).
What are the key properties of N-(3-amino-4-chlorophenyl)-2-butylsulfinylacetamide?
N-(3-amino-4-chlorophenyl)-2-butylsulfinylacetamide has a molecular weight of 288.80 g/mol, XLogP of 2.41, 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)-2-butylsulfinylacetamide is sourced from PubChem (CID 61287224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).