[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate

C21H22N2O7S — CID 41408334

IUPAC[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
SMILESC[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CC1
InChIInChI=1S/C21H22N2O7S/c1-13(20(24)22-14-6-7-14)30-21(25)16-4-2-3-5-17(16)23-31(26,27)15-8-9-18-19(12-15)29-11-10-28-18/h2-5,8-9,12-14,23H,6-7,10-11H2,1H3,(H,22,24)/t13-/m0/s1
InChIKeyHZYQYMOHNFPOBV-ZDUSSCGKSA-N
MW446.48 g/mol
LogP2.08
Rot. Bonds7

About [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate (PubChem CID 41408334) has the molecular formula C21H22N2O7S and a molecular weight of 446.48 g/mol. Its IUPAC name is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
PubChem CID41408334
Molecular FormulaC21H22N2O7S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
SMILESC[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CC1
InChIInChI=1S/C21H22N2O7S/c1-13(20(24)22-14-6-7-14)30-21(25)16-4-2-3-5-17(16)23-31(26,27)15-8-9-18-19(12-15)29-11-10-28-18/h2-5,8-9,12-14,23H,6-7,10-11H2,1H3,(H,22,24)/t13-/m0/s1
InChIKeyHZYQYMOHNFPOBV-ZDUSSCGKSA-N
XLogP2.08
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate with MolForge

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Related Compounds

[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 4045023
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 29433378
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 8762838
N-butan-2-yl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
CID 2948118
N-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
CID 17200397
methyl 2-(3,4-dihydro-2H-chromen-6-ylsulfonylamino)benzoate
CID 110705670
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate
CID 26004128
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 3572443
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]benzamide
CID 55626752
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 4023259
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 4831122
N-[2-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1076433

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate (CID 41408334) is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate.
What is the SMILES notation for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The canonical SMILES for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate is C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)NC1CC1.
What is the InChIKey of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The InChIKey is HZYQYMOHNFPOBV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22N2O7S/c1-13(20(24)22-14-6-7-14)30-21(25)16-4-2-3-5-17(16)23-31(26,27)15-8-9-18-19(12-15)29-11-10-28-18/h2-5,8-9,12-14,23H,6-7,10-11H2,1H3,(H,22,24)/t13-/m0/s1.
What are the key properties of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate has a molecular weight of 446.48 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate is sourced from PubChem (CID 41408334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).