N-[4-(methylsulfonylmethyl)-2-sulfamoylphenyl]-3-oxobutanamide

C12H16N2O6S2 — CID 58339512

IUPACN-[4-(methylsulfonylmethyl)-2-sulfamoylphenyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc(CS(C)(=O)=O)cc1S(N)(=O)=O
InChIInChI=1S/C12H16N2O6S2/c1-8(15)5-12(16)14-10-4-3-9(7-21(2,17)18)6-11(10)22(13,19)20/h3-4,6H,5,7H2,1-2H3,(H,14,16)(H2,13,19,20)
InChIKeyITVDWVIQQFYHBV-UHFFFAOYSA-N
MW348.40 g/mol
LogP-0.20
Rot. Bonds6

About N-[4-(methylsulfonylmethyl)-2-sulfamoylphenyl]-3-oxobutanamide

N-[4-(methylsulfonylmethyl)-2-sulfamoylphenyl]-3-oxobutanamide (PubChem CID 58339512) has the molecular formula C12H16N2O6S2 and a molecular weight of 348.40 g/mol. Its IUPAC name is N-[4-(methylsulfonylmethyl)-2-sulfamoylphenyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[4-(methylsulfonylmethyl)-2-sulfamoylphenyl]-3-oxobutanamide
PubChem CID58339512
Molecular FormulaC12H16N2O6S2
Molecular Weight348.40 g/mol
Exact Mass348.04
IUPAC NameN-[4-(methylsulfonylmethyl)-2-sulfamoylphenyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc(CS(C)(=O)=O)cc1S(N)(=O)=O
InChIInChI=1S/C12H16N2O6S2/c1-8(15)5-12(16)14-10-4-3-9(7-21(2,17)18)6-11(10)22(13,19)20/h3-4,6H,5,7H2,1-2H3,(H,14,16)(H2,13,19,20)
InChIKeyITVDWVIQQFYHBV-UHFFFAOYSA-N
XLogP-0.20
TPSA140.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-methyl-2-sulfamoylanilino)-3-oxopropanoate
CID 71146069
1-N-methyl-4-(methylsulfonylmethyl)benzene-1,2-diamine
CID 160506958
N-(2-amino-4-fluorophenyl)-3-oxobutanamide
CID 110477415
2-amino-4-(methylsulfonylmethyl)phenol
CID 117221684
N-[4-methyl-2-(3-oxobutanoylamino)phenyl]-3-oxobutanamide
CID 141023535
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide
CID 27781579
N-(2-bromo-4-fluorophenyl)-3-oxobutanamide
CID 28939516
4-chloro-N-(4-methoxy-2-sulfamoylphenyl)butanamide
CID 15908218
2-methyl-4-(methylsulfonylmethyl)phenol
CID 117220099
3-methyl-4-(3-oxobutanoylamino)benzamide
CID 61251334
3-oxo-N-[3-(sulfamoylamino)phenyl]butanamide
CID 61250335
N-(2,3-dimethyl-4-sulfamoylphenyl)-2-fluoroacetamide
CID 126541767

Frequently Asked Questions

What is the IUPAC name of N-[4-(methylsulfonylmethyl)-2-sulfamoylphenyl]-3-oxobutanamide?
The IUPAC name of N-[4-(methylsulfonylmethyl)-2-sulfamoylphenyl]-3-oxobutanamide (CID 58339512) is N-[4-(methylsulfonylmethyl)-2-sulfamoylphenyl]-3-oxobutanamide.
What is the SMILES notation for N-[4-(methylsulfonylmethyl)-2-sulfamoylphenyl]-3-oxobutanamide?
The canonical SMILES for N-[4-(methylsulfonylmethyl)-2-sulfamoylphenyl]-3-oxobutanamide is CC(=O)CC(=O)Nc1ccc(CS(C)(=O)=O)cc1S(N)(=O)=O.
What is the InChIKey of N-[4-(methylsulfonylmethyl)-2-sulfamoylphenyl]-3-oxobutanamide?
The InChIKey is ITVDWVIQQFYHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S2/c1-8(15)5-12(16)14-10-4-3-9(7-21(2,17)18)6-11(10)22(13,19)20/h3-4,6H,5,7H2,1-2H3,(H,14,16)(H2,13,19,20).
What are the key properties of N-[4-(methylsulfonylmethyl)-2-sulfamoylphenyl]-3-oxobutanamide?
N-[4-(methylsulfonylmethyl)-2-sulfamoylphenyl]-3-oxobutanamide has a molecular weight of 348.40 g/mol, XLogP of -0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(methylsulfonylmethyl)-2-sulfamoylphenyl]-3-oxobutanamide is sourced from PubChem (CID 58339512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).