(2-bromophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate

C16H16BrNO5S — CID 7974692

IUPAC(2-bromophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCc2ccccc2Br)ccc1OC
InChIInChI=1S/C16H16BrNO5S/c1-18-24(20,21)15-9-11(7-8-14(15)22-2)16(19)23-10-12-5-3-4-6-13(12)17/h3-9,18H,10H2,1-2H3
InChIKeyUFSDPNCSMKXXBG-UHFFFAOYSA-N
MW414.28 g/mol
LogP2.72
Rot. Bonds6

About (2-bromophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate

(2-bromophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate (PubChem CID 7974692) has the molecular formula C16H16BrNO5S and a molecular weight of 414.28 g/mol. Its IUPAC name is (2-bromophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name(2-bromophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate
PubChem CID7974692
Molecular FormulaC16H16BrNO5S
Molecular Weight414.28 g/mol
Exact Mass412.99
IUPAC Name(2-bromophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCc2ccccc2Br)ccc1OC
InChIInChI=1S/C16H16BrNO5S/c1-18-24(20,21)15-9-11(7-8-14(15)22-2)16(19)23-10-12-5-3-4-6-13(12)17/h3-9,18H,10H2,1-2H3
InChIKeyUFSDPNCSMKXXBG-UHFFFAOYSA-N
XLogP2.72
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2,3-difluorophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate
CID 9475074
(3-fluorophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974215
(2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate
CID 7381990
5-(hydrazinecarbonyl)-2-methoxy-N-methylbenzenesulfonamide
CID 45373547
2-(2-fluorophenoxy)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974266
(2-fluorophenyl)methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 7991073
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974236
2-(4-chlorophenoxy)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974148
[2-(3-methylbutylamino)-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974295
(2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 42070012
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974292
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974113

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate?
The IUPAC name of (2-bromophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate (CID 7974692) is (2-bromophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate.
What is the SMILES notation for (2-bromophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate?
The canonical SMILES for (2-bromophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cc(C(=O)OCc2ccccc2Br)ccc1OC.
What is the InChIKey of (2-bromophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate?
The InChIKey is UFSDPNCSMKXXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO5S/c1-18-24(20,21)15-9-11(7-8-14(15)22-2)16(19)23-10-12-5-3-4-6-13(12)17/h3-9,18H,10H2,1-2H3.
What are the key properties of (2-bromophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate?
(2-bromophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate has a molecular weight of 414.28 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 7974692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).