N-butyl-2-[(3-methylphenyl)methylsulfonyl]acetamide

C14H21NO3S — CID 86923016

IUPACN-butyl-2-[(3-methylphenyl)methylsulfonyl]acetamide
SMILESCCCCNC(=O)CS(=O)(=O)Cc1cccc(C)c1
InChIInChI=1S/C14H21NO3S/c1-3-4-8-15-14(16)11-19(17,18)10-13-7-5-6-12(2)9-13/h5-7,9H,3-4,8,10-11H2,1-2H3,(H,15,16)
InChIKeyMJVUYWUGQOGJNZ-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.83
Rot. Bonds7

About N-butyl-2-[(3-methylphenyl)methylsulfonyl]acetamide

N-butyl-2-[(3-methylphenyl)methylsulfonyl]acetamide (PubChem CID 86923016) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is N-butyl-2-[(3-methylphenyl)methylsulfonyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(3-methylphenyl)methylsulfonyl]acetamide
PubChem CID86923016
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC NameN-butyl-2-[(3-methylphenyl)methylsulfonyl]acetamide
SMILESCCCCNC(=O)CS(=O)(=O)Cc1cccc(C)c1
InChIInChI=1S/C14H21NO3S/c1-3-4-8-15-14(16)11-19(17,18)10-13-7-5-6-12(2)9-13/h5-7,9H,3-4,8,10-11H2,1-2H3,(H,15,16)
InChIKeyMJVUYWUGQOGJNZ-UHFFFAOYSA-N
XLogP1.83
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[(3-chlorophenyl)methylsulfonyl]acetamide
CID 47155845
N-butyl-2-[(3-cyanophenyl)methylsulfonyl]acetamide
CID 82177600
N-butyl-5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxamide
CID 4107785
2-benzylsulfonyl-N-propylacetamide
CID 47155800
2-[(3-bromophenyl)methylsulfonyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 55573485
N-butyl-N'-[(3-methylphenyl)methyl]oxamide
CID 108983947
ethyl 4-[(3-methylphenyl)methylsulfonyl]-3-oxobutanoate
CID 64636954
N-(3-aminopropyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride
CID 119407314
N-(2-aminoethyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide
CID 119384113
N-butyl-2-[3-[(3-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]acetamide
CID 15994323
N-[3-(diethylamino)propyl]-2-(3-methylphenyl)acetamide
CID 127120142
2-(3-methylphenyl)-N-(3-sulfamoylpropyl)acetamide
CID 62388737

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(3-methylphenyl)methylsulfonyl]acetamide?
The IUPAC name of N-butyl-2-[(3-methylphenyl)methylsulfonyl]acetamide (CID 86923016) is N-butyl-2-[(3-methylphenyl)methylsulfonyl]acetamide.
What is the SMILES notation for N-butyl-2-[(3-methylphenyl)methylsulfonyl]acetamide?
The canonical SMILES for N-butyl-2-[(3-methylphenyl)methylsulfonyl]acetamide is CCCCNC(=O)CS(=O)(=O)Cc1cccc(C)c1.
What is the InChIKey of N-butyl-2-[(3-methylphenyl)methylsulfonyl]acetamide?
The InChIKey is MJVUYWUGQOGJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-3-4-8-15-14(16)11-19(17,18)10-13-7-5-6-12(2)9-13/h5-7,9H,3-4,8,10-11H2,1-2H3,(H,15,16).
What are the key properties of N-butyl-2-[(3-methylphenyl)methylsulfonyl]acetamide?
N-butyl-2-[(3-methylphenyl)methylsulfonyl]acetamide has a molecular weight of 283.39 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(3-methylphenyl)methylsulfonyl]acetamide is sourced from PubChem (CID 86923016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).