propyl 4-bromo-2-chloro-5-sulfamoylbenzoate

C10H11BrClNO4S — CID 65380802

IUPACpropyl 4-bromo-2-chloro-5-sulfamoylbenzoate
SMILESCCCOC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Cl
InChIInChI=1S/C10H11BrClNO4S/c1-2-3-17-10(14)6-4-9(18(13,15)16)7(11)5-8(6)12/h4-5H,2-3H2,1H3,(H2,13,15,16)
InChIKeyQVYUUHGRLDKWHE-UHFFFAOYSA-N
MW356.63 g/mol
LogP2.32
Rot. Bonds4

About propyl 4-bromo-2-chloro-5-sulfamoylbenzoate

propyl 4-bromo-2-chloro-5-sulfamoylbenzoate (PubChem CID 65380802) has the molecular formula C10H11BrClNO4S and a molecular weight of 356.63 g/mol. Its IUPAC name is propyl 4-bromo-2-chloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Namepropyl 4-bromo-2-chloro-5-sulfamoylbenzoate
PubChem CID65380802
Molecular FormulaC10H11BrClNO4S
Molecular Weight356.63 g/mol
Exact Mass354.93
IUPAC Namepropyl 4-bromo-2-chloro-5-sulfamoylbenzoate
SMILESCCCOC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Cl
InChIInChI=1S/C10H11BrClNO4S/c1-2-3-17-10(14)6-4-9(18(13,15)16)7(11)5-8(6)12/h4-5H,2-3H2,1H3,(H2,13,15,16)
InChIKeyQVYUUHGRLDKWHE-UHFFFAOYSA-N
XLogP2.32
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.63
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 4-bromo-2-fluoro-5-sulfamoylbenzoate
CID 65379597
2-propoxyethyl 2,4-dichloro-5-chlorosulfonylbenzoate
CID 65375892
propyl 4-bromo-3-chloro-5-sulfamoylbenzoate
CID 81295205
3-methoxypropyl 2,4-dichloro-5-sulfamoylbenzoate
CID 65381030
propyl 4-bromo-3-sulfamoylbenzoate
CID 60768976
propyl 5-bromo-2-fluoro-3-sulfamoylbenzoate
CID 65382220
pentyl 4-chloro-2-fluoro-5-sulfamoylbenzoate
CID 65379672
4-bromo-2-chloro-N-hexan-3-yl-5-sulfamoylbenzamide
CID 65386333
hexyl 2,4-dichloro-5-chlorosulfonylbenzoate
CID 65375280
propyl 2,5-dichlorobenzoate
CID 43389536
4-bromo-2-chloro-N-(2-methylbutyl)-5-sulfamoylbenzamide
CID 65388652
propyl 2-bromo-4-chlorobenzoate
CID 103766992

Frequently Asked Questions

What is the IUPAC name of propyl 4-bromo-2-chloro-5-sulfamoylbenzoate?
The IUPAC name of propyl 4-bromo-2-chloro-5-sulfamoylbenzoate (CID 65380802) is propyl 4-bromo-2-chloro-5-sulfamoylbenzoate.
What is the SMILES notation for propyl 4-bromo-2-chloro-5-sulfamoylbenzoate?
The canonical SMILES for propyl 4-bromo-2-chloro-5-sulfamoylbenzoate is CCCOC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Cl.
What is the InChIKey of propyl 4-bromo-2-chloro-5-sulfamoylbenzoate?
The InChIKey is QVYUUHGRLDKWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClNO4S/c1-2-3-17-10(14)6-4-9(18(13,15)16)7(11)5-8(6)12/h4-5H,2-3H2,1H3,(H2,13,15,16).
What are the key properties of propyl 4-bromo-2-chloro-5-sulfamoylbenzoate?
propyl 4-bromo-2-chloro-5-sulfamoylbenzoate has a molecular weight of 356.63 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-bromo-2-chloro-5-sulfamoylbenzoate is sourced from PubChem (CID 65380802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).