[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate

C18H17NO7S — CID 7744703

IUPAC[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
SMILESC[C@@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17NO7S/c1-11(17(20)19-13-5-8-15-16(9-13)25-10-24-15)26-18(21)12-3-6-14(7-4-12)27(2,22)23/h3-9,11H,10H2,1-2H3,(H,19,20)/t11-/m1/s1
InChIKeyHDIHPIGYHFJIQC-LLVKDONJSA-N
MW391.40 g/mol
LogP2.00
Rot. Bonds5

About [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate (PubChem CID 7744703) has the molecular formula C18H17NO7S and a molecular weight of 391.40 g/mol. Its IUPAC name is [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
PubChem CID7744703
Molecular FormulaC18H17NO7S
Molecular Weight391.40 g/mol
Exact Mass391.07
IUPAC Name[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
SMILESC[C@@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17NO7S/c1-11(17(20)19-13-5-8-15-16(9-13)25-10-24-15)26-18(21)12-3-6-14(7-4-12)27(2,22)23/h3-9,11H,10H2,1-2H3,(H,19,20)/t11-/m1/s1
InChIKeyHDIHPIGYHFJIQC-LLVKDONJSA-N
XLogP2.00
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629281
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 42902670
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504361
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 46795614
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 7669494
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2-methylpropyl)benzoate
CID 8538058
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514621
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 2670447
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 2514923
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012015
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-pyrrol-1-ylbenzoate
CID 40556695
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556565

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate?
The IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate (CID 7744703) is [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate.
What is the SMILES notation for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate?
The canonical SMILES for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate is C[C@@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate?
The InChIKey is HDIHPIGYHFJIQC-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17NO7S/c1-11(17(20)19-13-5-8-15-16(9-13)25-10-24-15)26-18(21)12-3-6-14(7-4-12)27(2,22)23/h3-9,11H,10H2,1-2H3,(H,19,20)/t11-/m1/s1.
What are the key properties of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate?
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate has a molecular weight of 391.40 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate is sourced from PubChem (CID 7744703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).