1-(4-ethylsulfonyl-N-methylanilino)propan-2-one

C12H17NO3S — CID 115234607

IUPAC1-(4-ethylsulfonyl-N-methylanilino)propan-2-one
SMILESCCS(=O)(=O)c1ccc(N(C)CC(C)=O)cc1
InChIInChI=1S/C12H17NO3S/c1-4-17(15,16)12-7-5-11(6-8-12)13(3)9-10(2)14/h5-8H,4,9H2,1-3H3
InChIKeyAHLFOKGIPCAHCG-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.51
Rot. Bonds5

About 1-(4-ethylsulfonyl-N-methylanilino)propan-2-one

1-(4-ethylsulfonyl-N-methylanilino)propan-2-one (PubChem CID 115234607) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 1-(4-ethylsulfonyl-N-methylanilino)propan-2-one.

Molecular Properties

Compound Name1-(4-ethylsulfonyl-N-methylanilino)propan-2-one
PubChem CID115234607
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name1-(4-ethylsulfonyl-N-methylanilino)propan-2-one
SMILESCCS(=O)(=O)c1ccc(N(C)CC(C)=O)cc1
InChIInChI=1S/C12H17NO3S/c1-4-17(15,16)12-7-5-11(6-8-12)13(3)9-10(2)14/h5-8H,4,9H2,1-3H3
InChIKeyAHLFOKGIPCAHCG-UHFFFAOYSA-N
XLogP1.51
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-ethylsulfonyl-N-methylanilino)butan-2-one
CID 115235556
1-[(4-ethylsulfonylphenyl)methyl-methylamino]propan-2-one
CID 115234906
4-(4-ethylsulfonyl-N-methylanilino)butanoic acid
CID 43453320
5-(4-ethylsulfonyl-N-methylanilino)pentan-1-ol
CID 107203360
N'-(4-ethylsulfonylphenyl)-N,N'-dimethylethane-1,2-diamine
CID 62592463
2-(4-ethylsulfonyl-N-methylanilino)propanoic acid
CID 62637934
1-cyano-N-(4-ethylsulfonylphenyl)-N-methylformamide
CID 115172048
1-(4-ethylsulfonyl-N-methylanilino)-3-methoxypropan-2-ol
CID 54999146
N'-(4-ethylsulfonylphenyl)-N'-methyl-N-propylethane-1,2-diamine
CID 62591786
2-[4-(2-cyanoethylsulfonyl)-N-methylanilino]acetic acid
CID 18972356
2-(N-butyl-4-ethylsulfonylanilino)acetic acid
CID 18972370
2-[(4-ethylsulfonylphenyl)methyl-methylamino]acetic acid
CID 98018398

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfonyl-N-methylanilino)propan-2-one?
The IUPAC name of 1-(4-ethylsulfonyl-N-methylanilino)propan-2-one (CID 115234607) is 1-(4-ethylsulfonyl-N-methylanilino)propan-2-one.
What is the SMILES notation for 1-(4-ethylsulfonyl-N-methylanilino)propan-2-one?
The canonical SMILES for 1-(4-ethylsulfonyl-N-methylanilino)propan-2-one is CCS(=O)(=O)c1ccc(N(C)CC(C)=O)cc1.
What is the InChIKey of 1-(4-ethylsulfonyl-N-methylanilino)propan-2-one?
The InChIKey is AHLFOKGIPCAHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-4-17(15,16)12-7-5-11(6-8-12)13(3)9-10(2)14/h5-8H,4,9H2,1-3H3.
What are the key properties of 1-(4-ethylsulfonyl-N-methylanilino)propan-2-one?
1-(4-ethylsulfonyl-N-methylanilino)propan-2-one has a molecular weight of 255.34 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfonyl-N-methylanilino)propan-2-one is sourced from PubChem (CID 115234607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).