[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate

C17H17ClN2O5S — CID 7993963

IUPAC[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
SMILESC[C@@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)N(C)c1ccccc1
InChIInChI=1S/C17H17ClN2O5S/c1-11(16(21)20(2)12-6-4-3-5-7-12)25-17(22)14-10-13(26(19,23)24)8-9-15(14)18/h3-11H,1-2H3,(H2,19,23,24)/t11-/m1/s1
InChIKeySXFSSFIFQVATFK-LLVKDONJSA-N
MW396.85 g/mol
LogP2.20
Rot. Bonds5

About [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate

[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate (PubChem CID 7993963) has the molecular formula C17H17ClN2O5S and a molecular weight of 396.85 g/mol. Its IUPAC name is [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
PubChem CID7993963
Molecular FormulaC17H17ClN2O5S
Molecular Weight396.85 g/mol
Exact Mass396.05
IUPAC Name[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
SMILESC[C@@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)N(C)c1ccccc1
InChIInChI=1S/C17H17ClN2O5S/c1-11(16(21)20(2)12-6-4-3-5-7-12)25-17(22)14-10-13(26(19,23)24)8-9-15(14)18/h3-11H,1-2H3,(H2,19,23,24)/t11-/m1/s1
InChIKeySXFSSFIFQVATFK-LLVKDONJSA-N
XLogP2.20
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 52.20
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-(N-methylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7797953
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993898
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
CID 7414207
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
CID 2577281
[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
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42985996
(2-oxo-1,2-diphenylethyl) 2-chloro-5-sulfamoylbenzoate
CID 42985828
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993927
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-bromo-5-sulfamoylbenzoate
CID 55423908
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 2519746

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
The IUPAC name of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate (CID 7993963) is [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate.
What is the SMILES notation for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
The canonical SMILES for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate is C[C@@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(=O)N(C)c1ccccc1.
What is the InChIKey of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
The InChIKey is SXFSSFIFQVATFK-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17ClN2O5S/c1-11(16(21)20(2)12-6-4-3-5-7-12)25-17(22)14-10-13(26(19,23)24)8-9-15(14)18/h3-11H,1-2H3,(H2,19,23,24)/t11-/m1/s1.
What are the key properties of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate?
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate has a molecular weight of 396.85 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate is sourced from PubChem (CID 7993963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).