1-(4-ethylsulfonylphenyl)-2-(propan-2-ylamino)ethanone

C13H19NO3S — CID 98033361

IUPAC1-(4-ethylsulfonylphenyl)-2-(propan-2-ylamino)ethanone
SMILESCCS(=O)(=O)c1ccc(C(=O)CNC(C)C)cc1
InChIInChI=1S/C13H19NO3S/c1-4-18(16,17)12-7-5-11(6-8-12)13(15)9-14-10(2)3/h5-8,10,14H,4,9H2,1-3H3
InChIKeyNWSHGCAWVSQPMZ-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.66
Rot. Bonds6

About 1-(4-ethylsulfonylphenyl)-2-(propan-2-ylamino)ethanone

1-(4-ethylsulfonylphenyl)-2-(propan-2-ylamino)ethanone (PubChem CID 98033361) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-(4-ethylsulfonylphenyl)-2-(propan-2-ylamino)ethanone.

Molecular Properties

Compound Name1-(4-ethylsulfonylphenyl)-2-(propan-2-ylamino)ethanone
PubChem CID98033361
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name1-(4-ethylsulfonylphenyl)-2-(propan-2-ylamino)ethanone
SMILESCCS(=O)(=O)c1ccc(C(=O)CNC(C)C)cc1
InChIInChI=1S/C13H19NO3S/c1-4-18(16,17)12-7-5-11(6-8-12)13(15)9-14-10(2)3/h5-8,10,14H,4,9H2,1-3H3
InChIKeyNWSHGCAWVSQPMZ-UHFFFAOYSA-N
XLogP1.66
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-(propan-2-ylamino)acetyl]phenyl]methanesulfonamide;hydrochloride
CID 45357491
2-(ethylamino)-1-(4-propan-2-ylsulfonylphenyl)ethanone
CID 98033362
4-propanoyl-N-propan-2-ylbenzenesulfonamide
CID 70931286
5-(4-ethylsulfonylphenyl)-5-oxopentanoic acid
CID 82502263
methyl 5-(4-ethylsulfonylphenyl)-5-oxopentanoate
CID 82550644
1-[(4-ethylsulfonylphenyl)methyl]-3-propan-2-ylurea
CID 110775350
oxalic acid;1-(4-phenoxyphenyl)-2-(propan-2-ylamino)ethanone
CID 19597477
1-[(4-ethylsulfonylphenyl)methylamino]ethanol
CID 175910689
N-[[4-[2-(propan-2-ylamino)acetyl]phenyl]methyl]benzamide
CID 148634937
2-[1-(4-methylphenyl)sulfonylethylamino]-1-phenylethanone
CID 59806297
4-ethylsulfonyl-N-(2-hydroxyethyl)benzamide
CID 96664940
2-(butan-2-ylamino)-1-(4-tert-butylphenyl)ethanone
CID 82101728

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfonylphenyl)-2-(propan-2-ylamino)ethanone?
The IUPAC name of 1-(4-ethylsulfonylphenyl)-2-(propan-2-ylamino)ethanone (CID 98033361) is 1-(4-ethylsulfonylphenyl)-2-(propan-2-ylamino)ethanone.
What is the SMILES notation for 1-(4-ethylsulfonylphenyl)-2-(propan-2-ylamino)ethanone?
The canonical SMILES for 1-(4-ethylsulfonylphenyl)-2-(propan-2-ylamino)ethanone is CCS(=O)(=O)c1ccc(C(=O)CNC(C)C)cc1.
What is the InChIKey of 1-(4-ethylsulfonylphenyl)-2-(propan-2-ylamino)ethanone?
The InChIKey is NWSHGCAWVSQPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-4-18(16,17)12-7-5-11(6-8-12)13(15)9-14-10(2)3/h5-8,10,14H,4,9H2,1-3H3.
What are the key properties of 1-(4-ethylsulfonylphenyl)-2-(propan-2-ylamino)ethanone?
1-(4-ethylsulfonylphenyl)-2-(propan-2-ylamino)ethanone has a molecular weight of 269.37 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfonylphenyl)-2-(propan-2-ylamino)ethanone is sourced from PubChem (CID 98033361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).