N-tert-butyl-2-ethylsulfonyl-N-[(3-fluorophenyl)methyl]acetamide

C15H22FNO3S — CID 71916976

IUPACN-tert-butyl-2-ethylsulfonyl-N-[(3-fluorophenyl)methyl]acetamide
SMILESCCS(=O)(=O)CC(=O)N(Cc1cccc(F)c1)C(C)(C)C
InChIInChI=1S/C15H22FNO3S/c1-5-21(19,20)11-14(18)17(15(2,3)4)10-12-7-6-8-13(16)9-12/h6-9H,5,10-11H2,1-4H3
InChIKeyDXTUDYIHHLBJDH-UHFFFAOYSA-N
MW315.41 g/mol
LogP2.39
Rot. Bonds5

About N-tert-butyl-2-ethylsulfonyl-N-[(3-fluorophenyl)methyl]acetamide

N-tert-butyl-2-ethylsulfonyl-N-[(3-fluorophenyl)methyl]acetamide (PubChem CID 71916976) has the molecular formula C15H22FNO3S and a molecular weight of 315.41 g/mol. Its IUPAC name is N-tert-butyl-2-ethylsulfonyl-N-[(3-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-ethylsulfonyl-N-[(3-fluorophenyl)methyl]acetamide
PubChem CID71916976
Molecular FormulaC15H22FNO3S
Molecular Weight315.41 g/mol
Exact Mass315.13
IUPAC NameN-tert-butyl-2-ethylsulfonyl-N-[(3-fluorophenyl)methyl]acetamide
SMILESCCS(=O)(=O)CC(=O)N(Cc1cccc(F)c1)C(C)(C)C
InChIInChI=1S/C15H22FNO3S/c1-5-21(19,20)11-14(18)17(15(2,3)4)10-12-7-6-8-13(16)9-12/h6-9H,5,10-11H2,1-4H3
InChIKeyDXTUDYIHHLBJDH-UHFFFAOYSA-N
XLogP2.39
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[tert-butyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-methylamino]propanoic acid
CID 119913499
N-tert-butyl-N-[(3-fluorophenyl)methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazin-1-yl]acetamide
CID 78900758
N-tert-butyl-N-[(3-fluorophenyl)methyl]-2-(2-methylmorpholin-4-yl)acetamide
CID 60507641
N-tert-butyl-N-[(3-fluorophenyl)methyl]-2-[3-(hydroxymethyl)piperidin-1-yl]acetamide
CID 71925965
N-tert-butyl-N-[(3-fluorophenyl)methyl]-2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]acetamide
CID 97070769
N-[(3-fluorophenyl)methyl]-N-methyl-3-methylsulfonylpropanamide
CID 78851523
3-(tert-butylamino)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]propanamide
CID 60938458
2-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 9317159
2-tert-butylsulfanyl-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 86975849
5-[(3-fluorophenyl)methyl-methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62934884
N-tert-butyl-2-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 60508995
N-(tert-butylcarbamoyl)-2-[ethyl-[(3-fluorophenyl)methyl]amino]acetamide
CID 51200030

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-ethylsulfonyl-N-[(3-fluorophenyl)methyl]acetamide?
The IUPAC name of N-tert-butyl-2-ethylsulfonyl-N-[(3-fluorophenyl)methyl]acetamide (CID 71916976) is N-tert-butyl-2-ethylsulfonyl-N-[(3-fluorophenyl)methyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-ethylsulfonyl-N-[(3-fluorophenyl)methyl]acetamide?
The canonical SMILES for N-tert-butyl-2-ethylsulfonyl-N-[(3-fluorophenyl)methyl]acetamide is CCS(=O)(=O)CC(=O)N(Cc1cccc(F)c1)C(C)(C)C.
What is the InChIKey of N-tert-butyl-2-ethylsulfonyl-N-[(3-fluorophenyl)methyl]acetamide?
The InChIKey is DXTUDYIHHLBJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO3S/c1-5-21(19,20)11-14(18)17(15(2,3)4)10-12-7-6-8-13(16)9-12/h6-9H,5,10-11H2,1-4H3.
What are the key properties of N-tert-butyl-2-ethylsulfonyl-N-[(3-fluorophenyl)methyl]acetamide?
N-tert-butyl-2-ethylsulfonyl-N-[(3-fluorophenyl)methyl]acetamide has a molecular weight of 315.41 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-ethylsulfonyl-N-[(3-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 71916976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).