ethyl 2-[[(3S)-4-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]morpholine-3-carbonyl]amino]acetate

C18H23ClN2O7S — CID 98857279

IUPACethyl 2-[[(3S)-4-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]morpholine-3-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@@H]1COCCN1S(=O)(=O)c1cc(Cl)c2c(c1)C[C@H](C)O2
InChIInChI=1S/C18H23ClN2O7S/c1-3-27-16(22)9-20-18(23)15-10-26-5-4-21(15)29(24,25)13-7-12-6-11(2)28-17(12)14(19)8-13/h7-8,11,15H,3-6,9-10H2,1-2H3,(H,20,23)/t11-,15-/m0/s1
InChIKeyBMBLHXTUHSYLGG-NHYWBVRUSA-N
MW446.91 g/mol
LogP0.73
Rot. Bonds6

About ethyl 2-[[(3S)-4-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]morpholine-3-carbonyl]amino]acetate

ethyl 2-[[(3S)-4-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]morpholine-3-carbonyl]amino]acetate (PubChem CID 98857279) has the molecular formula C18H23ClN2O7S and a molecular weight of 446.91 g/mol. Its IUPAC name is ethyl 2-[[(3S)-4-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]morpholine-3-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(3S)-4-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]morpholine-3-carbonyl]amino]acetate
PubChem CID98857279
Molecular FormulaC18H23ClN2O7S
Molecular Weight446.91 g/mol
Exact Mass446.09
IUPAC Nameethyl 2-[[(3S)-4-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]morpholine-3-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@@H]1COCCN1S(=O)(=O)c1cc(Cl)c2c(c1)C[C@H](C)O2
InChIInChI=1S/C18H23ClN2O7S/c1-3-27-16(22)9-20-18(23)15-10-26-5-4-21(15)29(24,25)13-7-12-6-11(2)28-17(12)14(19)8-13/h7-8,11,15H,3-6,9-10H2,1-2H3,(H,20,23)/t11-,15-/m0/s1
InChIKeyBMBLHXTUHSYLGG-NHYWBVRUSA-N
XLogP0.73
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3S)-4-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]morpholine-3-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[(3S)-4-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]morpholine-3-carbonyl]amino]acetate (CID 98857279) is ethyl 2-[[(3S)-4-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]morpholine-3-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(3S)-4-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]morpholine-3-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(3S)-4-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]morpholine-3-carbonyl]amino]acetate is CCOC(=O)CNC(=O)[C@@H]1COCCN1S(=O)(=O)c1cc(Cl)c2c(c1)C[C@H](C)O2.
What is the InChIKey of ethyl 2-[[(3S)-4-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]morpholine-3-carbonyl]amino]acetate?
The InChIKey is BMBLHXTUHSYLGG-NHYWBVRUSA-N. The full InChI is InChI=1S/C18H23ClN2O7S/c1-3-27-16(22)9-20-18(23)15-10-26-5-4-21(15)29(24,25)13-7-12-6-11(2)28-17(12)14(19)8-13/h7-8,11,15H,3-6,9-10H2,1-2H3,(H,20,23)/t11-,15-/m0/s1.
What are the key properties of ethyl 2-[[(3S)-4-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]morpholine-3-carbonyl]amino]acetate?
ethyl 2-[[(3S)-4-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]morpholine-3-carbonyl]amino]acetate has a molecular weight of 446.91 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3S)-4-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]morpholine-3-carbonyl]amino]acetate is sourced from PubChem (CID 98857279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).