[(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate

C17H18N2O5S — CID 7744890

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate
SMILESCc1cccc(NS(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(N)=O)c2)c1
InChIInChI=1S/C17H18N2O5S/c1-11-5-3-7-14(9-11)19-25(22,23)15-8-4-6-13(10-15)17(21)24-12(2)16(18)20/h3-10,12,19H,1-2H3,(H2,18,20)/t12-/m0/s1
InChIKeyHSPHEPRPDRXOPS-LBPRGKRZSA-N
MW362.41 g/mol
LogP1.83
Rot. Bonds6

About [(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate

[(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate (PubChem CID 7744890) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate
PubChem CID7744890
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate
SMILESCc1cccc(NS(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(N)=O)c2)c1
InChIInChI=1S/C17H18N2O5S/c1-11-5-3-7-14(9-11)19-25(22,23)15-8-4-6-13(10-15)17(21)24-12(2)16(18)20/h3-10,12,19H,1-2H3,(H2,18,20)/t12-/m0/s1
InChIKeyHSPHEPRPDRXOPS-LBPRGKRZSA-N
XLogP1.83
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 55315584
1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 55530797
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)benzoate
CID 16519856
3-[(3-methylphenyl)sulfamoyl]benzoate
CID 7040416
[(2S)-1-amino-1-oxopropan-2-yl] 4-(phenylsulfamoyl)benzoate
CID 7985225
[2-(ethylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 2706772
N-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 51163012
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate
CID 16530614
(1-amino-1-oxopropan-2-yl) 3-(benzylsulfamoyl)benzoate
CID 42900603
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfamoyl]benzoate
CID 8644524
[(2S)-1-(methylamino)-1-oxopropan-2-yl] 3-[(2,4-dimethylphenyl)sulfamoyl]benzoate
CID 9068187
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 2706788

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate (CID 7744890) is [(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate is Cc1cccc(NS(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(N)=O)c2)c1.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate?
The InChIKey is HSPHEPRPDRXOPS-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-11-5-3-7-14(9-11)19-25(22,23)15-8-4-6-13(10-15)17(21)24-12(2)16(18)20/h3-10,12,19H,1-2H3,(H2,18,20)/t12-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate?
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate has a molecular weight of 362.41 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 7744890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).