4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid

C12H14N2O5S — CID 60709349

IUPAC4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid
SMILESCNC(=O)NC(=O)C(C)S(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H14N2O5S/c1-7(10(15)14-12(18)13-2)20(19)9-5-3-8(4-6-9)11(16)17/h3-7H,1-2H3,(H,16,17)(H2,13,14,15,18)
InChIKeyOMUWFCDRQNCGSW-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.34
Rot. Bonds4

About 4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid

4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid (PubChem CID 60709349) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid.

Molecular Properties

Compound Name4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid
PubChem CID60709349
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid
SMILESCNC(=O)NC(=O)C(C)S(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H14N2O5S/c1-7(10(15)14-12(18)13-2)20(19)9-5-3-8(4-6-9)11(16)17/h3-7H,1-2H3,(H,16,17)(H2,13,14,15,18)
InChIKeyOMUWFCDRQNCGSW-UHFFFAOYSA-N
XLogP0.34
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid
CID 64928384
4-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylbenzoic acid
CID 60982613
2-[4-[1-(methylamino)-1-oxopropan-2-yl]sulfinylphenyl]acetic acid
CID 64927402
4-methoxy-3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43117185
ethane-1,1-diol;terephthalic acid
CID 68971815
4-[carboxy(phenyl)methyl]sulfinylbenzoic acid
CID 3643906
4-[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]benzoic acid
CID 59462566
2-(3-aminophenyl)sulfinyl-N-methylpropanamide
CID 81181250
2-(4-fluorophenyl)sulfinyl-N-propan-2-ylpropanamide
CID 63791044
2-(benzenesulfinyl)-N-(2-cyanophenyl)propanamide
CID 64690239
1-(1-hydroxyethylamino)ethanol;terephthalic acid
CID 175260616
potassium;terephthalic acid;hydroxide
CID 157415014

Frequently Asked Questions

What is the IUPAC name of 4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid?
The IUPAC name of 4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid (CID 60709349) is 4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid.
What is the SMILES notation for 4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid?
The canonical SMILES for 4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid is CNC(=O)NC(=O)C(C)S(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid?
The InChIKey is OMUWFCDRQNCGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-7(10(15)14-12(18)13-2)20(19)9-5-3-8(4-6-9)11(16)17/h3-7H,1-2H3,(H,16,17)(H2,13,14,15,18).
What are the key properties of 4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid?
4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid has a molecular weight of 298.32 g/mol, XLogP of 0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid is sourced from PubChem (CID 60709349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).