propan-2-yl 4-chloro-3-sulfamoylbenzoate

C10H12ClNO4S — CID 46638407

IUPACpropan-2-yl 4-chloro-3-sulfamoylbenzoate
SMILESCC(C)OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C10H12ClNO4S/c1-6(2)16-10(13)7-3-4-8(11)9(5-7)17(12,14)15/h3-6H,1-2H3,(H2,12,14,15)
InChIKeyKTPYZOHURFQSHY-UHFFFAOYSA-N
MW277.73 g/mol
LogP1.55
Rot. Bonds3

About propan-2-yl 4-chloro-3-sulfamoylbenzoate

propan-2-yl 4-chloro-3-sulfamoylbenzoate (PubChem CID 46638407) has the molecular formula C10H12ClNO4S and a molecular weight of 277.73 g/mol. Its IUPAC name is propan-2-yl 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Namepropan-2-yl 4-chloro-3-sulfamoylbenzoate
PubChem CID46638407
Molecular FormulaC10H12ClNO4S
Molecular Weight277.73 g/mol
Exact Mass277.02
IUPAC Namepropan-2-yl 4-chloro-3-sulfamoylbenzoate
SMILESCC(C)OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C10H12ClNO4S/c1-6(2)16-10(13)7-3-4-8(11)9(5-7)17(12,14)15/h3-6H,1-2H3,(H2,12,14,15)
InChIKeyKTPYZOHURFQSHY-UHFFFAOYSA-N
XLogP1.55
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 2638592
1-(2-chlorophenyl)ethyl 4-chloro-3-sulfamoylbenzoate
CID 18083132
ethyl 4-chloro-3-sulfamoylbenzoate
CID 15938945
1-nitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate
CID 25133412
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 43014286
2-ethylbutyl 4-chloro-3-sulfamoylbenzoate
CID 114208715
5-(2-bromopropanoyl)-2-chlorobenzenesulfonamide
CID 22756393
propan-2-yl 3-amino-4-chlorobenzoate;hydrochloride
CID 132648281
1,3-dinitrooxypropan-2-yl 4-chloro-3-sulfamoylbenzoate
CID 25133756
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 30826417
propan-2-yl 3-chloro-4-hydroxybenzoate
CID 60643108
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 46789818

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of propan-2-yl 4-chloro-3-sulfamoylbenzoate (CID 46638407) is propan-2-yl 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for propan-2-yl 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for propan-2-yl 4-chloro-3-sulfamoylbenzoate is CC(C)OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1.
What is the InChIKey of propan-2-yl 4-chloro-3-sulfamoylbenzoate?
The InChIKey is KTPYZOHURFQSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO4S/c1-6(2)16-10(13)7-3-4-8(11)9(5-7)17(12,14)15/h3-6H,1-2H3,(H2,12,14,15).
What are the key properties of propan-2-yl 4-chloro-3-sulfamoylbenzoate?
propan-2-yl 4-chloro-3-sulfamoylbenzoate has a molecular weight of 277.73 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-chloro-3-sulfamoylbenzoate is sourced from PubChem (CID 46638407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).