(4-bromophenyl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate

C18H19BrClNO4S — CID 3281327

IUPAC(4-bromophenyl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2ccc(Br)cc2)ccc1Cl
InChIInChI=1S/C18H19BrClNO4S/c1-3-21(4-2)26(23,24)17-11-14(7-10-16(17)20)18(22)25-12-13-5-8-15(19)9-6-13/h5-11H,3-4,12H2,1-2H3
InChIKeyDNYPLEODBOJHKT-UHFFFAOYSA-N
MW460.78 g/mol
LogP4.49
Rot. Bonds7

About (4-bromophenyl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate

(4-bromophenyl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate (PubChem CID 3281327) has the molecular formula C18H19BrClNO4S and a molecular weight of 460.78 g/mol. Its IUPAC name is (4-bromophenyl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate
PubChem CID3281327
Molecular FormulaC18H19BrClNO4S
Molecular Weight460.78 g/mol
Exact Mass458.99
IUPAC Name(4-bromophenyl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2ccc(Br)cc2)ccc1Cl
InChIInChI=1S/C18H19BrClNO4S/c1-3-21(4-2)26(23,24)17-11-14(7-10-16(17)20)18(22)25-12-13-5-8-15(19)9-6-13/h5-11H,3-4,12H2,1-2H3
InChIKeyDNYPLEODBOJHKT-UHFFFAOYSA-N
XLogP4.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.78
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510708
(4-methylphenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529928
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510458
(4-bromophenyl)methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 2495549
4-chloro-3-(diethylsulfamoyl)benzoic acid
CID 767898
[2-oxo-2-(propan-2-ylamino)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510512
2-(4-bromophenyl)-N-[4-chloro-3-(diethylsulfamoyl)phenyl]acetamide
CID 51618352
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2640683
(4-cyanophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16530024
[2-(cyclohexylamino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510844
(4-aminoquinazolin-2-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate
CID 27911696
(2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546066

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate?
The IUPAC name of (4-bromophenyl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate (CID 3281327) is (4-bromophenyl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for (4-bromophenyl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate?
The canonical SMILES for (4-bromophenyl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2ccc(Br)cc2)ccc1Cl.
What is the InChIKey of (4-bromophenyl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate?
The InChIKey is DNYPLEODBOJHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClNO4S/c1-3-21(4-2)26(23,24)17-11-14(7-10-16(17)20)18(22)25-12-13-5-8-15(19)9-6-13/h5-11H,3-4,12H2,1-2H3.
What are the key properties of (4-bromophenyl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate?
(4-bromophenyl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate has a molecular weight of 460.78 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 3281327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).