[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate

C18H18ClNO5S — CID 7993927

IUPAC[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(S(N)(=O)=O)ccc2Cl)cc1C
InChIInChI=1S/C18H18ClNO5S/c1-10-4-5-13(8-11(10)2)17(21)12(3)25-18(22)15-9-14(26(20,23)24)6-7-16(15)19/h4-9,12H,1-3H3,(H2,20,23,24)/t12-/m1/s1
InChIKeyIVMMYWHRQULUOZ-GFCCVEGCSA-N
MW395.86 g/mol
LogP3.03
Rot. Bonds5

About [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate

[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate (PubChem CID 7993927) has the molecular formula C18H18ClNO5S and a molecular weight of 395.86 g/mol. Its IUPAC name is [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
PubChem CID7993927
Molecular FormulaC18H18ClNO5S
Molecular Weight395.86 g/mol
Exact Mass395.06
IUPAC Name[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(S(N)(=O)=O)ccc2Cl)cc1C
InChIInChI=1S/C18H18ClNO5S/c1-10-4-5-13(8-11(10)2)17(21)12(3)25-18(22)15-9-14(26(20,23)24)6-7-16(15)19/h4-9,12H,1-3H3,(H2,20,23,24)/t12-/m1/s1
InChIKeyIVMMYWHRQULUOZ-GFCCVEGCSA-N
XLogP3.03
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-amino-1-oxopropan-2-yl) 2-chloro-5-sulfamoylbenzoate
CID 22108582
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-morpholin-4-yl-5-sulfamoylbenzoate
CID 30080896
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7467961
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7764866
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 7825943
[1,2-bis(4-methylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 42985997
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7890664
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 7975012
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664063
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42983756
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993943
[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-sulfamoylbenzoate
CID 27911248

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
The IUPAC name of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate (CID 7993927) is [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate.
What is the SMILES notation for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
The canonical SMILES for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate is Cc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(S(N)(=O)=O)ccc2Cl)cc1C.
What is the InChIKey of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
The InChIKey is IVMMYWHRQULUOZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18ClNO5S/c1-10-4-5-13(8-11(10)2)17(21)12(3)25-18(22)15-9-14(26(20,23)24)6-7-16(15)19/h4-9,12H,1-3H3,(H2,20,23,24)/t12-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate has a molecular weight of 395.86 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate is sourced from PubChem (CID 7993927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).