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

C12H15BrN2O5S — CID 79845706

IUPAC3-bromo-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid
SMILESCN(CCS(C)(=O)=O)C(=O)Nc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H15BrN2O5S/c1-15(5-6-21(2,19)20)12(18)14-10-4-3-8(11(16)17)7-9(10)13/h3-4,7H,5-6H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyHGTMTHGDKUQRQK-UHFFFAOYSA-N
MW379.23 g/mol
LogP1.66
Rot. Bonds5

About 3-bromo-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid

3-bromo-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid (PubChem CID 79845706) has the molecular formula C12H15BrN2O5S and a molecular weight of 379.23 g/mol. Its IUPAC name is 3-bromo-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid
PubChem CID79845706
Molecular FormulaC12H15BrN2O5S
Molecular Weight379.23 g/mol
Exact Mass377.99
IUPAC Name3-bromo-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid
SMILESCN(CCS(C)(=O)=O)C(=O)Nc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H15BrN2O5S/c1-15(5-6-21(2,19)20)12(18)14-10-4-3-8(11(16)17)7-9(10)13/h3-4,7H,5-6H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyHGTMTHGDKUQRQK-UHFFFAOYSA-N
XLogP1.66
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.23
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid
CID 79846761
3-bromo-4-(3-methylsulfonylpropylamino)benzoic acid
CID 82800889
4-[[[methyl(2-methylsulfonylethyl)carbamoyl]amino]methyl]benzoic acid
CID 79845217
3-(4-acetylphenyl)-1-methyl-1-(2-methylsulfonylethyl)urea
CID 78924912
3-bromo-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
CID 115986764
3-bromo-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 82800377
2-fluoro-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid
CID 107796357
3-bromo-4-[2-(methanesulfonamido)ethylamino]benzoic acid
CID 82801190
3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid
CID 61429218
3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoic acid
CID 61186039
4-bromo-3-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid
CID 107814332
4-bromo-N-methyl-N-(2-methylsulfonylethyl)benzamide
CID 78924767

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 3-bromo-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid (CID 79845706) is 3-bromo-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 3-bromo-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid is CN(CCS(C)(=O)=O)C(=O)Nc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid?
The InChIKey is HGTMTHGDKUQRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O5S/c1-15(5-6-21(2,19)20)12(18)14-10-4-3-8(11(16)17)7-9(10)13/h3-4,7H,5-6H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 3-bromo-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid?
3-bromo-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid has a molecular weight of 379.23 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 79845706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).