methyl 2-bromo-4-(ethylsulfonylamino)benzoate

C10H12BrNO4S — CID 172609678

IUPACmethyl 2-bromo-4-(ethylsulfonylamino)benzoate
SMILESCCS(=O)(=O)Nc1ccc(C(=O)OC)c(Br)c1
InChIInChI=1S/C10H12BrNO4S/c1-3-17(14,15)12-7-4-5-8(9(11)6-7)10(13)16-2/h4-6,12H,3H2,1-2H3
InChIKeyZCFOTXIVAHZGQK-UHFFFAOYSA-N
MW322.18 g/mol
LogP2.00
Rot. Bonds4

About methyl 2-bromo-4-(ethylsulfonylamino)benzoate

methyl 2-bromo-4-(ethylsulfonylamino)benzoate (PubChem CID 172609678) has the molecular formula C10H12BrNO4S and a molecular weight of 322.18 g/mol. Its IUPAC name is methyl 2-bromo-4-(ethylsulfonylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-(ethylsulfonylamino)benzoate
PubChem CID172609678
Molecular FormulaC10H12BrNO4S
Molecular Weight322.18 g/mol
Exact Mass320.97
IUPAC Namemethyl 2-bromo-4-(ethylsulfonylamino)benzoate
SMILESCCS(=O)(=O)Nc1ccc(C(=O)OC)c(Br)c1
InChIInChI=1S/C10H12BrNO4S/c1-3-17(14,15)12-7-4-5-8(9(11)6-7)10(13)16-2/h4-6,12H,3H2,1-2H3
InChIKeyZCFOTXIVAHZGQK-UHFFFAOYSA-N
XLogP2.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-bromo-4-ethylsulfonylbenzoate
CID 146240570
N-[3-bromo-4-(2-methoxyethoxy)phenyl]ethanesulfonamide
CID 166594055
N-(3-bromo-4-fluorophenyl)ethanesulfonamide
CID 104779628
methyl 4-chloro-2-(ethylsulfonylamino)benzoate
CID 18350465
ethyl 2-[(4-amino-3-bromophenyl)sulfamoyl]acetate
CID 82861891
methyl 4-[(2-bromophenyl)sulfonylamino]-2-methoxybenzoate
CID 25043144
methyl 2-bromo-4-(cyclopropylsulfonylmethyl)benzoate
CID 166307270
ethyl 2-[(3-bromo-4-fluorophenyl)sulfamoyl]acetate
CID 113452283
methyl 4-(2-aminoethyl)-2-bromobenzoate
CID 171616420
N-[4-bromo-3-(trifluoromethyl)phenyl]ethanesulfonamide
CID 3671592
methyl 2-[[5-(ethylsulfonylamino)-2-pyridinyl]amino]benzoate
CID 113020650
methyl 2-bromo-4-methyl-5-sulfamoylbenzoate
CID 18937264

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-(ethylsulfonylamino)benzoate?
The IUPAC name of methyl 2-bromo-4-(ethylsulfonylamino)benzoate (CID 172609678) is methyl 2-bromo-4-(ethylsulfonylamino)benzoate.
What is the SMILES notation for methyl 2-bromo-4-(ethylsulfonylamino)benzoate?
The canonical SMILES for methyl 2-bromo-4-(ethylsulfonylamino)benzoate is CCS(=O)(=O)Nc1ccc(C(=O)OC)c(Br)c1.
What is the InChIKey of methyl 2-bromo-4-(ethylsulfonylamino)benzoate?
The InChIKey is ZCFOTXIVAHZGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4S/c1-3-17(14,15)12-7-4-5-8(9(11)6-7)10(13)16-2/h4-6,12H,3H2,1-2H3.
What are the key properties of methyl 2-bromo-4-(ethylsulfonylamino)benzoate?
methyl 2-bromo-4-(ethylsulfonylamino)benzoate has a molecular weight of 322.18 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-(ethylsulfonylamino)benzoate is sourced from PubChem (CID 172609678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).