N-(4-methylsulfanyl-1-oxobutan-2-yl)-1-phenylmethanesulfonamide

C12H17NO3S2 — CID 173323935

IUPACN-(4-methylsulfanyl-1-oxobutan-2-yl)-1-phenylmethanesulfonamide
SMILESCSCCC(C=O)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H17NO3S2/c1-17-8-7-12(9-14)13-18(15,16)10-11-5-3-2-4-6-11/h2-6,9,12-13H,7-8,10H2,1H3
InChIKeyPXXFZABDCQCWMO-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.43
Rot. Bonds8

About N-(4-methylsulfanyl-1-oxobutan-2-yl)-1-phenylmethanesulfonamide

N-(4-methylsulfanyl-1-oxobutan-2-yl)-1-phenylmethanesulfonamide (PubChem CID 173323935) has the molecular formula C12H17NO3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is N-(4-methylsulfanyl-1-oxobutan-2-yl)-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-(4-methylsulfanyl-1-oxobutan-2-yl)-1-phenylmethanesulfonamide
PubChem CID173323935
Molecular FormulaC12H17NO3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC NameN-(4-methylsulfanyl-1-oxobutan-2-yl)-1-phenylmethanesulfonamide
SMILESCSCCC(C=O)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H17NO3S2/c1-17-8-7-12(9-14)13-18(15,16)10-11-5-3-2-4-6-11/h2-6,9,12-13H,7-8,10H2,1H3
InChIKeyPXXFZABDCQCWMO-UHFFFAOYSA-N
XLogP1.43
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(ethylaminomethyl)phenyl]-N-(4-methylsulfanylbutan-2-yl)methanesulfonamide
CID 106080227
N-(4-methylsulfanyl-1-oxobutan-2-yl)formamide
CID 78202361
(2S)-2-amino-4-methylsulfanyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 173062166
(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(benzylsulfonylamino)propanamide
CID 51966027
N-[(1S)-2-methyl-1-phenylpropyl]-1-phenylmethanesulfonamide
CID 33038977
N-(2-oxoethyl)-1-phenylmethanesulfonamide
CID 89052958
1-(4-chlorophenyl)-N-[(2R)-4-phenylbutan-2-yl]methanesulfonamide
CID 2228868
N-(1-oxopentan-2-yl)benzenesulfonamide
CID 174520678
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 156887312
N-(4-methylsulfanylbutan-2-yl)-4-phenylbutan-2-amine
CID 115639050
(2S)-2-(benzylsulfonylamino)-4-hydroxybutanoic acid
CID 104934956
1-phenyl-N-[(1R)-1-(4-phenylphenyl)ethyl]methanesulfonamide
CID 26529706

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanyl-1-oxobutan-2-yl)-1-phenylmethanesulfonamide?
The IUPAC name of N-(4-methylsulfanyl-1-oxobutan-2-yl)-1-phenylmethanesulfonamide (CID 173323935) is N-(4-methylsulfanyl-1-oxobutan-2-yl)-1-phenylmethanesulfonamide.
What is the SMILES notation for N-(4-methylsulfanyl-1-oxobutan-2-yl)-1-phenylmethanesulfonamide?
The canonical SMILES for N-(4-methylsulfanyl-1-oxobutan-2-yl)-1-phenylmethanesulfonamide is CSCCC(C=O)NS(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-(4-methylsulfanyl-1-oxobutan-2-yl)-1-phenylmethanesulfonamide?
The InChIKey is PXXFZABDCQCWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S2/c1-17-8-7-12(9-14)13-18(15,16)10-11-5-3-2-4-6-11/h2-6,9,12-13H,7-8,10H2,1H3.
What are the key properties of N-(4-methylsulfanyl-1-oxobutan-2-yl)-1-phenylmethanesulfonamide?
N-(4-methylsulfanyl-1-oxobutan-2-yl)-1-phenylmethanesulfonamide has a molecular weight of 287.41 g/mol, XLogP of 1.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanyl-1-oxobutan-2-yl)-1-phenylmethanesulfonamide is sourced from PubChem (CID 173323935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).