[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate

C27H34N2O7S — CID 2123753

IUPAC[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)CC2)c1C
InChIInChI=1S/C27H34N2O7S/c1-16-14-17(2)19(4)25(18(16)3)37(32,33)29-10-8-21(9-11-29)27(31)36-20(5)26(30)28-22-6-7-23-24(15-22)35-13-12-34-23/h6-7,14-15,20-21H,8-13H2,1-5H3,(H,28,30)/t20-/m0/s1
InChIKeyDXIKNGOKRINDRY-FQEVSTJZSA-N
MW530.64 g/mol
LogP3.66
Rot. Bonds6

About [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate

[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 2123753) has the molecular formula C27H34N2O7S and a molecular weight of 530.64 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID2123753
Molecular FormulaC27H34N2O7S
Molecular Weight530.64 g/mol
Exact Mass530.21
IUPAC Name[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)CC2)c1C
InChIInChI=1S/C27H34N2O7S/c1-16-14-17(2)19(4)25(18(16)3)37(32,33)29-10-8-21(9-11-29)27(31)36-20(5)26(30)28-22-6-7-23-24(15-22)35-13-12-34-23/h6-7,14-15,20-21H,8-13H2,1-5H3,(H,28,30)/t20-/m0/s1
InChIKeyDXIKNGOKRINDRY-FQEVSTJZSA-N
XLogP3.66
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.64
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 42900718
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 42976867
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 4295312
[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55322343
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 2563448
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate
CID 2573686
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1075592
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 46624519
[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55394696
[(3S)-2-oxooxolan-3-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
CID 7229435
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2502802
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate
CID 55506118

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate (CID 2123753) is [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate is Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)CC2)c1C.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is DXIKNGOKRINDRY-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H34N2O7S/c1-16-14-17(2)19(4)25(18(16)3)37(32,33)29-10-8-21(9-11-29)27(31)36-20(5)26(30)28-22-6-7-23-24(15-22)35-13-12-34-23/h6-7,14-15,20-21H,8-13H2,1-5H3,(H,28,30)/t20-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate?
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 530.64 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 2123753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).