N-butyl-2-[(2-methylphenyl)methylsulfinyl]acetamide

C14H21NO2S — CID 47022755

IUPACN-butyl-2-[(2-methylphenyl)methylsulfinyl]acetamide
SMILESCCCCNC(=O)CS(=O)Cc1ccccc1C
InChIInChI=1S/C14H21NO2S/c1-3-4-9-15-14(16)11-18(17)10-13-8-6-5-7-12(13)2/h5-8H,3-4,9-11H2,1-2H3,(H,15,16)
InChIKeyMPNPRFUBTHXMCP-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.16
Rot. Bonds7

About N-butyl-2-[(2-methylphenyl)methylsulfinyl]acetamide

N-butyl-2-[(2-methylphenyl)methylsulfinyl]acetamide (PubChem CID 47022755) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is N-butyl-2-[(2-methylphenyl)methylsulfinyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(2-methylphenyl)methylsulfinyl]acetamide
PubChem CID47022755
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC NameN-butyl-2-[(2-methylphenyl)methylsulfinyl]acetamide
SMILESCCCCNC(=O)CS(=O)Cc1ccccc1C
InChIInChI=1S/C14H21NO2S/c1-3-4-9-15-14(16)11-18(17)10-13-8-6-5-7-12(13)2/h5-8H,3-4,9-11H2,1-2H3,(H,15,16)
InChIKeyMPNPRFUBTHXMCP-UHFFFAOYSA-N
XLogP2.16
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(R)-(2-methylphenyl)methylsulfinyl]-N-propylacetamide
CID 94800532
2-[(2-fluorophenyl)methylsulfinyl]-N-propylacetamide
CID 47022799
2-(naphthalen-1-ylmethylsulfinyl)-N-propylacetamide
CID 47024696
N-butyl-2-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]acetamide
CID 94792964
N-butyl-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 78791395
2-[(S)-2-hydroxyethylsulfinyl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 97238910
N-butyl-N'-[(2-methylphenyl)methyl]oxamide
CID 2174476
1-methoxy-3-[(2-methylphenyl)methylsulfinyl]propan-2-one
CID 107511627
2-[(S)-(5-acetyl-2-methoxyphenyl)methylsulfinyl]-N-pentylacetamide
CID 97098338
N-butyl-3-(2-ethyl-6-methylanilino)propanamide
CID 109012269
N-butyl-3-[1-[(2-methylphenyl)methyl]indol-3-yl]propanamide
CID 20900041
N-butyl-2-(2,6-dimethylanilino)acetamide
CID 54818393

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2-methylphenyl)methylsulfinyl]acetamide?
The IUPAC name of N-butyl-2-[(2-methylphenyl)methylsulfinyl]acetamide (CID 47022755) is N-butyl-2-[(2-methylphenyl)methylsulfinyl]acetamide.
What is the SMILES notation for N-butyl-2-[(2-methylphenyl)methylsulfinyl]acetamide?
The canonical SMILES for N-butyl-2-[(2-methylphenyl)methylsulfinyl]acetamide is CCCCNC(=O)CS(=O)Cc1ccccc1C.
What is the InChIKey of N-butyl-2-[(2-methylphenyl)methylsulfinyl]acetamide?
The InChIKey is MPNPRFUBTHXMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-3-4-9-15-14(16)11-18(17)10-13-8-6-5-7-12(13)2/h5-8H,3-4,9-11H2,1-2H3,(H,15,16).
What are the key properties of N-butyl-2-[(2-methylphenyl)methylsulfinyl]acetamide?
N-butyl-2-[(2-methylphenyl)methylsulfinyl]acetamide has a molecular weight of 267.39 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2-methylphenyl)methylsulfinyl]acetamide is sourced from PubChem (CID 47022755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).