2-[(2-bromophenyl)methyl-methylsulfamoyl]acetic acid

C10H12BrNO4S — CID 60953635

IUPAC2-[(2-bromophenyl)methyl-methylsulfamoyl]acetic acid
SMILESCN(Cc1ccccc1Br)S(=O)(=O)CC(=O)O
InChIInChI=1S/C10H12BrNO4S/c1-12(17(15,16)7-10(13)14)6-8-4-2-3-5-9(8)11/h2-5H,6-7H2,1H3,(H,13,14)
InChIKeyMYQHNBCVVKSELS-UHFFFAOYSA-N
MW322.18 g/mol
LogP1.30
Rot. Bonds5

About 2-[(2-bromophenyl)methyl-methylsulfamoyl]acetic acid

2-[(2-bromophenyl)methyl-methylsulfamoyl]acetic acid (PubChem CID 60953635) has the molecular formula C10H12BrNO4S and a molecular weight of 322.18 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl-methylsulfamoyl]acetic acid.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl-methylsulfamoyl]acetic acid
PubChem CID60953635
Molecular FormulaC10H12BrNO4S
Molecular Weight322.18 g/mol
Exact Mass320.97
IUPAC Name2-[(2-bromophenyl)methyl-methylsulfamoyl]acetic acid
SMILESCN(Cc1ccccc1Br)S(=O)(=O)CC(=O)O
InChIInChI=1S/C10H12BrNO4S/c1-12(17(15,16)7-10(13)14)6-8-4-2-3-5-9(8)11/h2-5H,6-7H2,1H3,(H,13,14)
InChIKeyMYQHNBCVVKSELS-UHFFFAOYSA-N
XLogP1.30
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2-[(2-bromophenyl)methyl]-6-butyl-1,1-dioxo-1,2,6-thiadiazocane-4-carboxylate
CID 44602025
1-[(2-Bromophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
CID 2901091
1-[(3-Bromophenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid
CID 2900332
2-[(3-Fluorophenyl)methyl-methylsulfamoyl]acetic acid
CID 28802063
3-[(3-Fluorophenyl)methyl-methylsulfamoyl]propanoic acid
CID 28802289
2-[(2-Fluorophenyl)methyl-methylsulfamoyl]acetic acid
CID 43578510
3-[(2-Fluorophenyl)methyl-methylsulfamoyl]propanoic acid
CID 43578512
2-[(4-Fluorophenyl)methyl-methylsulfamoyl]acetic acid
CID 43578515
3-[(4-Fluorophenyl)methyl-methylsulfamoyl]propanoic acid
CID 43578517
N-[(2-bromophenyl)methyl]-1-(4-fluorophenyl)-N-methylmethanesulfonamide
CID 46516248
4-[(2-Bromo-5-fluorophenyl)methylsulfamoyl]butanoic acid
CID 54902465
2-[(3-Fluorophenyl)methyl-methylsulfamoyl]propanoic acid
CID 54947169

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl-methylsulfamoyl]acetic acid?
The IUPAC name of 2-[(2-bromophenyl)methyl-methylsulfamoyl]acetic acid (CID 60953635) is 2-[(2-bromophenyl)methyl-methylsulfamoyl]acetic acid.
What is the SMILES notation for 2-[(2-bromophenyl)methyl-methylsulfamoyl]acetic acid?
The canonical SMILES for 2-[(2-bromophenyl)methyl-methylsulfamoyl]acetic acid is CN(Cc1ccccc1Br)S(=O)(=O)CC(=O)O.
What is the InChIKey of 2-[(2-bromophenyl)methyl-methylsulfamoyl]acetic acid?
The InChIKey is MYQHNBCVVKSELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4S/c1-12(17(15,16)7-10(13)14)6-8-4-2-3-5-9(8)11/h2-5H,6-7H2,1H3,(H,13,14).
What are the key properties of 2-[(2-bromophenyl)methyl-methylsulfamoyl]acetic acid?
2-[(2-bromophenyl)methyl-methylsulfamoyl]acetic acid has a molecular weight of 322.18 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl-methylsulfamoyl]acetic acid is sourced from PubChem (CID 60953635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).