N-[3-(4-oxobutan-2-yl)phenyl]methanesulfonamide

C11H15NO3S — CID 117355560

IUPACN-[3-(4-oxobutan-2-yl)phenyl]methanesulfonamide
SMILESCC(CC=O)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C11H15NO3S/c1-9(6-7-13)10-4-3-5-11(8-10)12-16(2,14)15/h3-5,7-9,12H,6H2,1-2H3
InChIKeyBTUDZUUEFYQEQU-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.75
Rot. Bonds5

About N-[3-(4-oxobutan-2-yl)phenyl]methanesulfonamide

N-[3-(4-oxobutan-2-yl)phenyl]methanesulfonamide (PubChem CID 117355560) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is N-[3-(4-oxobutan-2-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(4-oxobutan-2-yl)phenyl]methanesulfonamide
PubChem CID117355560
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC NameN-[3-(4-oxobutan-2-yl)phenyl]methanesulfonamide
SMILESCC(CC=O)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C11H15NO3S/c1-9(6-7-13)10-4-3-5-11(8-10)12-16(2,14)15/h3-5,7-9,12H,6H2,1-2H3
InChIKeyBTUDZUUEFYQEQU-UHFFFAOYSA-N
XLogP1.75
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

molecular hydrogen;N-(3-propan-2-ylphenyl)methanesulfonamide
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N-[3-[(1R)-1-amino-2-oxoethyl]phenyl]methanesulfonamide
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N-[3-(1-aminoethyl)phenyl]methanesulfonamide;hydrochloride
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3-(4-oxobutan-2-yl)benzaldehyde
CID 174605673
N-[3-(3-oxopropyl)phenyl]methanesulfonamide
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N-[3-(1-phenylethylamino)phenyl]methanesulfonamide
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CID 86839558
(3R)-3-phenylbutanal
CID 10877278
N-[3-(methanesulfonamido)phenyl]formamide
CID 54434866
1-ethyl-3-[(1R)-1-[3-(methanesulfonamido)phenyl]ethyl]urea
CID 94196351
2-amino-2-[3-(methanesulfonamido)phenyl]acetamide
CID 13127822
N-[3-[1-[3-(4-fluorophenyl)prop-2-ynylamino]ethyl]phenyl]methanesulfonamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-oxobutan-2-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[3-(4-oxobutan-2-yl)phenyl]methanesulfonamide (CID 117355560) is N-[3-(4-oxobutan-2-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-(4-oxobutan-2-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[3-(4-oxobutan-2-yl)phenyl]methanesulfonamide is CC(CC=O)c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of N-[3-(4-oxobutan-2-yl)phenyl]methanesulfonamide?
The InChIKey is BTUDZUUEFYQEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-9(6-7-13)10-4-3-5-11(8-10)12-16(2,14)15/h3-5,7-9,12H,6H2,1-2H3.
What are the key properties of N-[3-(4-oxobutan-2-yl)phenyl]methanesulfonamide?
N-[3-(4-oxobutan-2-yl)phenyl]methanesulfonamide has a molecular weight of 241.31 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-oxobutan-2-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 117355560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).