4-[[[methyl(2-methylsulfonylethyl)carbamoyl]amino]methyl]benzoic acid

C13H18N2O5S — CID 79845217

IUPAC4-[[[methyl(2-methylsulfonylethyl)carbamoyl]amino]methyl]benzoic acid
SMILESCN(CCS(C)(=O)=O)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18N2O5S/c1-15(7-8-21(2,19)20)13(18)14-9-10-3-5-11(6-4-10)12(16)17/h3-6H,7-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyOVLPGCONSSBGER-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.57
Rot. Bonds6

About 4-[[[methyl(2-methylsulfonylethyl)carbamoyl]amino]methyl]benzoic acid

4-[[[methyl(2-methylsulfonylethyl)carbamoyl]amino]methyl]benzoic acid (PubChem CID 79845217) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 4-[[[methyl(2-methylsulfonylethyl)carbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[methyl(2-methylsulfonylethyl)carbamoyl]amino]methyl]benzoic acid
PubChem CID79845217
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name4-[[[methyl(2-methylsulfonylethyl)carbamoyl]amino]methyl]benzoic acid
SMILESCN(CCS(C)(=O)=O)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18N2O5S/c1-15(7-8-21(2,19)20)13(18)14-9-10-3-5-11(6-4-10)12(16)17/h3-6H,7-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyOVLPGCONSSBGER-UHFFFAOYSA-N
XLogP0.57
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[2-hydroxyethyl(methyl)carbamoyl]amino]methyl]benzoic acid
CID 61204270
4-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]benzoic acid
CID 61428757
4-[[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]methyl]benzoic acid
CID 81038080
4-[[[2-cyclohexylethyl(methyl)carbamoyl]amino]methyl]benzoic acid
CID 122019621
4-[[[methyl(2-methylbutyl)carbamoyl]amino]methyl]benzoic acid
CID 61197404
3-benzyl-1-[2-[benzylcarbamoyl(methyl)amino]ethyl]-1-methylurea
CID 44533095
3-bromo-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid
CID 79845706
4-[bis(2-methylsulfonylethyl)amino]benzoic acid
CID 23168887
4-[[[[(2R)-1-hydroxypropan-2-yl]-methylcarbamoyl]amino]methyl]benzoic acid
CID 122020463
3-(4-acetylphenyl)-1-methyl-1-(2-methylsulfonylethyl)urea
CID 78924912
4-[[[methyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]benzoic acid
CID 119068665
3-[[4-(2-hydroxypropan-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid
CID 122010565

Frequently Asked Questions

What is the IUPAC name of 4-[[[methyl(2-methylsulfonylethyl)carbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[methyl(2-methylsulfonylethyl)carbamoyl]amino]methyl]benzoic acid (CID 79845217) is 4-[[[methyl(2-methylsulfonylethyl)carbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[methyl(2-methylsulfonylethyl)carbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[methyl(2-methylsulfonylethyl)carbamoyl]amino]methyl]benzoic acid is CN(CCS(C)(=O)=O)C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[methyl(2-methylsulfonylethyl)carbamoyl]amino]methyl]benzoic acid?
The InChIKey is OVLPGCONSSBGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-15(7-8-21(2,19)20)13(18)14-9-10-3-5-11(6-4-10)12(16)17/h3-6H,7-9H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 4-[[[methyl(2-methylsulfonylethyl)carbamoyl]amino]methyl]benzoic acid?
4-[[[methyl(2-methylsulfonylethyl)carbamoyl]amino]methyl]benzoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[methyl(2-methylsulfonylethyl)carbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 79845217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).