N-[2-(4-butan-2-ylphenyl)-2-oxoethyl]methanesulfonamide

C13H19NO3S — CID 112511088

IUPACN-[2-(4-butan-2-ylphenyl)-2-oxoethyl]methanesulfonamide
SMILESCCC(C)c1ccc(C(=O)CNS(C)(=O)=O)cc1
InChIInChI=1S/C13H19NO3S/c1-4-10(2)11-5-7-12(8-6-11)13(15)9-14-18(3,16)17/h5-8,10,14H,4,9H2,1-3H3
InChIKeyIILSXPQILKTXLQ-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.93
Rot. Bonds6

About N-[2-(4-butan-2-ylphenyl)-2-oxoethyl]methanesulfonamide

N-[2-(4-butan-2-ylphenyl)-2-oxoethyl]methanesulfonamide (PubChem CID 112511088) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is N-[2-(4-butan-2-ylphenyl)-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-butan-2-ylphenyl)-2-oxoethyl]methanesulfonamide
PubChem CID112511088
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC NameN-[2-(4-butan-2-ylphenyl)-2-oxoethyl]methanesulfonamide
SMILESCCC(C)c1ccc(C(=O)CNS(C)(=O)=O)cc1
InChIInChI=1S/C13H19NO3S/c1-4-10(2)11-5-7-12(8-6-11)13(15)9-14-18(3,16)17/h5-8,10,14H,4,9H2,1-3H3
InChIKeyIILSXPQILKTXLQ-UHFFFAOYSA-N
XLogP1.93
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(4-butan-2-ylphenyl)butan-1-one
CID 116915577
4-butan-2-ylbenzohydrazide
CID 83386529
1-(4-butan-2-ylphenyl)-4-(methylamino)butan-1-one
CID 116915878
N-[4-[(2R)-butan-2-yl]phenyl]-4-methylsulfonylbenzamide
CID 2461107
4-butan-2-yl-N-(trifluoromethylsulfonyl)benzamide
CID 135209714
2-amino-1-(4-butan-2-ylphenyl)propan-1-one
CID 82048669
(4-butan-2-ylphenyl)-[4-(methylamino)phenyl]methanone
CID 116917421
5-(4-butan-2-ylphenyl)-5-oxopentanenitrile
CID 112508119
3-(4-butan-2-ylanilino)-1-(4-fluorophenyl)propan-1-one
CID 3555461
amino 4-butan-2-ylbenzoate
CID 89484351
4-butan-2-yl-N-(2-hydroxyethyl)benzamide
CID 18724737
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 2-benzamidoacetate
CID 7783025

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-butan-2-ylphenyl)-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-[2-(4-butan-2-ylphenyl)-2-oxoethyl]methanesulfonamide (CID 112511088) is N-[2-(4-butan-2-ylphenyl)-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-[2-(4-butan-2-ylphenyl)-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-[2-(4-butan-2-ylphenyl)-2-oxoethyl]methanesulfonamide is CCC(C)c1ccc(C(=O)CNS(C)(=O)=O)cc1.
What is the InChIKey of N-[2-(4-butan-2-ylphenyl)-2-oxoethyl]methanesulfonamide?
The InChIKey is IILSXPQILKTXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-4-10(2)11-5-7-12(8-6-11)13(15)9-14-18(3,16)17/h5-8,10,14H,4,9H2,1-3H3.
What are the key properties of N-[2-(4-butan-2-ylphenyl)-2-oxoethyl]methanesulfonamide?
N-[2-(4-butan-2-ylphenyl)-2-oxoethyl]methanesulfonamide has a molecular weight of 269.37 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-butan-2-ylphenyl)-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 112511088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).