methyl 2-bromo-5-(2-methylpropylsulfamoyl)benzoate

C12H16BrNO4S — CID 47131741

IUPACmethyl 2-bromo-5-(2-methylpropylsulfamoyl)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NCC(C)C)ccc1Br
InChIInChI=1S/C12H16BrNO4S/c1-8(2)7-14-19(16,17)9-4-5-11(13)10(6-9)12(15)18-3/h4-6,8,14H,7H2,1-3H3
InChIKeyYSWJHGPSDKZYDZ-UHFFFAOYSA-N
MW350.23 g/mol
LogP2.17
Rot. Bonds5

About methyl 2-bromo-5-(2-methylpropylsulfamoyl)benzoate

methyl 2-bromo-5-(2-methylpropylsulfamoyl)benzoate (PubChem CID 47131741) has the molecular formula C12H16BrNO4S and a molecular weight of 350.23 g/mol. Its IUPAC name is methyl 2-bromo-5-(2-methylpropylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-(2-methylpropylsulfamoyl)benzoate
PubChem CID47131741
Molecular FormulaC12H16BrNO4S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC Namemethyl 2-bromo-5-(2-methylpropylsulfamoyl)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NCC(C)C)ccc1Br
InChIInChI=1S/C12H16BrNO4S/c1-8(2)7-14-19(16,17)9-4-5-11(13)10(6-9)12(15)18-3/h4-6,8,14H,7H2,1-3H3
InChIKeyYSWJHGPSDKZYDZ-UHFFFAOYSA-N
XLogP2.17
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 7803480
4-bromo-3-(dimethylaminocarbamoyl)-N-(2-methylpropyl)benzenesulfonamide
CID 9180241
methyl 2-bromo-5-[(4-propan-2-yloxyphenyl)methylsulfamoyl]benzoate
CID 55921674
2-bromo-N-cyclopropyl-5-(2-methylpropylsulfamoyl)benzamide
CID 9165558
methyl 2-bromo-5-(2-hydroxypropylsulfonyl)benzoate
CID 167928864
2-bromo-5-[[(2R)-2-hydroxypropyl]sulfamoyl]benzoic acid
CID 107216066
methyl 2-bromo-5-sulfamoylbenzoate
CID 43828340
methyl 2-bromo-5-(furan-2-ylmethylsulfamoyl)benzoate
CID 51289514
methyl 2-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoate
CID 55922717
methyl 2-bromo-5-[[4-(sulfamoylmethyl)phenyl]sulfamoyl]benzoate
CID 47066316
2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid
CID 43216892
methyl 2-bromo-5-[(1-cyclopropyl-3-methoxy-3-oxopropyl)sulfamoyl]benzoate
CID 71858267

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-(2-methylpropylsulfamoyl)benzoate?
The IUPAC name of methyl 2-bromo-5-(2-methylpropylsulfamoyl)benzoate (CID 47131741) is methyl 2-bromo-5-(2-methylpropylsulfamoyl)benzoate.
What is the SMILES notation for methyl 2-bromo-5-(2-methylpropylsulfamoyl)benzoate?
The canonical SMILES for methyl 2-bromo-5-(2-methylpropylsulfamoyl)benzoate is COC(=O)c1cc(S(=O)(=O)NCC(C)C)ccc1Br.
What is the InChIKey of methyl 2-bromo-5-(2-methylpropylsulfamoyl)benzoate?
The InChIKey is YSWJHGPSDKZYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S/c1-8(2)7-14-19(16,17)9-4-5-11(13)10(6-9)12(15)18-3/h4-6,8,14H,7H2,1-3H3.
What are the key properties of methyl 2-bromo-5-(2-methylpropylsulfamoyl)benzoate?
methyl 2-bromo-5-(2-methylpropylsulfamoyl)benzoate has a molecular weight of 350.23 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-(2-methylpropylsulfamoyl)benzoate is sourced from PubChem (CID 47131741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).