methyl 2-bromo-5-[(1-cyclopropyl-3-methoxy-3-oxopropyl)sulfamoyl]benzoate

C15H18BrNO6S — CID 71858267

IUPACmethyl 2-bromo-5-[(1-cyclopropyl-3-methoxy-3-oxopropyl)sulfamoyl]benzoate
SMILESCOC(=O)CC(NS(=O)(=O)c1ccc(Br)c(C(=O)OC)c1)C1CC1
InChIInChI=1S/C15H18BrNO6S/c1-22-14(18)8-13(9-3-4-9)17-24(20,21)10-5-6-12(16)11(7-10)15(19)23-2/h5-7,9,13,17H,3-4,8H2,1-2H3
InChIKeyVDYFNJONIIGFAR-UHFFFAOYSA-N
MW420.28 g/mol
LogP1.86
Rot. Bonds7

About methyl 2-bromo-5-[(1-cyclopropyl-3-methoxy-3-oxopropyl)sulfamoyl]benzoate

methyl 2-bromo-5-[(1-cyclopropyl-3-methoxy-3-oxopropyl)sulfamoyl]benzoate (PubChem CID 71858267) has the molecular formula C15H18BrNO6S and a molecular weight of 420.28 g/mol. Its IUPAC name is methyl 2-bromo-5-[(1-cyclopropyl-3-methoxy-3-oxopropyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-[(1-cyclopropyl-3-methoxy-3-oxopropyl)sulfamoyl]benzoate
PubChem CID71858267
Molecular FormulaC15H18BrNO6S
Molecular Weight420.28 g/mol
Exact Mass419.00
IUPAC Namemethyl 2-bromo-5-[(1-cyclopropyl-3-methoxy-3-oxopropyl)sulfamoyl]benzoate
SMILESCOC(=O)CC(NS(=O)(=O)c1ccc(Br)c(C(=O)OC)c1)C1CC1
InChIInChI=1S/C15H18BrNO6S/c1-22-14(18)8-13(9-3-4-9)17-24(20,21)10-5-6-12(16)11(7-10)15(19)23-2/h5-7,9,13,17H,3-4,8H2,1-2H3
InChIKeyVDYFNJONIIGFAR-UHFFFAOYSA-N
XLogP1.86
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.28
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-bromo-5-(propan-2-ylsulfamoyl)benzoate
CID 7803480
methyl (3S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-cyclopropylpropanoate
CID 96535948
methyl 2-bromo-5-(2-methylpropylsulfamoyl)benzoate
CID 47131741
methyl 2-bromo-5-sulfamoylbenzoate
CID 43828340
(3S)-3-cyclopropyl-3-[(4-methoxy-3-methylphenyl)sulfonylamino]propanamide
CID 95981916
N-(2-amino-1-cyclopropylethyl)-4-bromo-3-methoxybenzenesulfonamide;hydrochloride
CID 119986999
methyl (3R)-3-[(4-chloro-2-nitrophenyl)sulfonylamino]-3-cyclopropylpropanoate
CID 95975412
methyl 2-bromo-5-(2-hydroxypropylsulfonyl)benzoate
CID 167928864
(3S)-3-cyclopropyl-3-[(3,4-dichlorophenyl)sulfonylamino]propanamide
CID 95776994
methyl 4-[(2-amino-1-cyclopentylethyl)sulfamoyl]-2-methylbenzoate;hydrochloride
CID 120585325
methyl 2-bromo-5-[(4-propan-2-yloxyphenyl)methylsulfamoyl]benzoate
CID 55921674
5-[(2-amino-1-cyclohexylethyl)sulfamoyl]-2-methoxybenzamide
CID 119983507

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-[(1-cyclopropyl-3-methoxy-3-oxopropyl)sulfamoyl]benzoate?
The IUPAC name of methyl 2-bromo-5-[(1-cyclopropyl-3-methoxy-3-oxopropyl)sulfamoyl]benzoate (CID 71858267) is methyl 2-bromo-5-[(1-cyclopropyl-3-methoxy-3-oxopropyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-bromo-5-[(1-cyclopropyl-3-methoxy-3-oxopropyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 2-bromo-5-[(1-cyclopropyl-3-methoxy-3-oxopropyl)sulfamoyl]benzoate is COC(=O)CC(NS(=O)(=O)c1ccc(Br)c(C(=O)OC)c1)C1CC1.
What is the InChIKey of methyl 2-bromo-5-[(1-cyclopropyl-3-methoxy-3-oxopropyl)sulfamoyl]benzoate?
The InChIKey is VDYFNJONIIGFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO6S/c1-22-14(18)8-13(9-3-4-9)17-24(20,21)10-5-6-12(16)11(7-10)15(19)23-2/h5-7,9,13,17H,3-4,8H2,1-2H3.
What are the key properties of methyl 2-bromo-5-[(1-cyclopropyl-3-methoxy-3-oxopropyl)sulfamoyl]benzoate?
methyl 2-bromo-5-[(1-cyclopropyl-3-methoxy-3-oxopropyl)sulfamoyl]benzoate has a molecular weight of 420.28 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-[(1-cyclopropyl-3-methoxy-3-oxopropyl)sulfamoyl]benzoate is sourced from PubChem (CID 71858267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).