(4-methoxyphenyl) (2S)-2-methyl-3-[[(3R)-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]propane-1-sulfonate

C21H27NO5S2 — CID 174422124

IUPAC(4-methoxyphenyl) (2S)-2-methyl-3-[[(3R)-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]propane-1-sulfonate
SMILESCOc1ccc(OS(=O)(=O)C[C@@H](C)CN[C@@H]2COc3cccc(C)c3SC2)cc1
InChIInChI=1S/C21H27NO5S2/c1-15(14-29(23,24)27-19-9-7-18(25-3)8-10-19)11-22-17-12-26-20-6-4-5-16(2)21(20)28-13-17/h4-10,15,17,22H,11-14H2,1-3H3/t15-,17+/m0/s1
InChIKeyDXYAACVMJNKVBO-DOTOQJQBSA-N
MW437.58 g/mol
LogP3.49
Rot. Bonds8

About (4-methoxyphenyl) (2S)-2-methyl-3-[[(3R)-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]propane-1-sulfonate

(4-methoxyphenyl) (2S)-2-methyl-3-[[(3R)-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]propane-1-sulfonate (PubChem CID 174422124) has the molecular formula C21H27NO5S2 and a molecular weight of 437.58 g/mol. Its IUPAC name is (4-methoxyphenyl) (2S)-2-methyl-3-[[(3R)-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]propane-1-sulfonate.

Molecular Properties

Compound Name(4-methoxyphenyl) (2S)-2-methyl-3-[[(3R)-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]propane-1-sulfonate
PubChem CID174422124
Molecular FormulaC21H27NO5S2
Molecular Weight437.58 g/mol
Exact Mass437.13
IUPAC Name(4-methoxyphenyl) (2S)-2-methyl-3-[[(3R)-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]propane-1-sulfonate
SMILESCOc1ccc(OS(=O)(=O)C[C@@H](C)CN[C@@H]2COc3cccc(C)c3SC2)cc1
InChIInChI=1S/C21H27NO5S2/c1-15(14-29(23,24)27-19-9-7-18(25-3)8-10-19)11-22-17-12-26-20-6-4-5-16(2)21(20)28-13-17/h4-10,15,17,22H,11-14H2,1-3H3/t15-,17+/m0/s1
InChIKeyDXYAACVMJNKVBO-DOTOQJQBSA-N
XLogP3.49
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) (2S)-2-methyl-3-[[(3R)-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]propane-1-sulfonate?
The IUPAC name of (4-methoxyphenyl) (2S)-2-methyl-3-[[(3R)-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]propane-1-sulfonate (CID 174422124) is (4-methoxyphenyl) (2S)-2-methyl-3-[[(3R)-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]propane-1-sulfonate.
What is the SMILES notation for (4-methoxyphenyl) (2S)-2-methyl-3-[[(3R)-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]propane-1-sulfonate?
The canonical SMILES for (4-methoxyphenyl) (2S)-2-methyl-3-[[(3R)-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]propane-1-sulfonate is COc1ccc(OS(=O)(=O)C[C@@H](C)CN[C@@H]2COc3cccc(C)c3SC2)cc1.
What is the InChIKey of (4-methoxyphenyl) (2S)-2-methyl-3-[[(3R)-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]propane-1-sulfonate?
The InChIKey is DXYAACVMJNKVBO-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H27NO5S2/c1-15(14-29(23,24)27-19-9-7-18(25-3)8-10-19)11-22-17-12-26-20-6-4-5-16(2)21(20)28-13-17/h4-10,15,17,22H,11-14H2,1-3H3/t15-,17+/m0/s1.
What are the key properties of (4-methoxyphenyl) (2S)-2-methyl-3-[[(3R)-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]propane-1-sulfonate?
(4-methoxyphenyl) (2S)-2-methyl-3-[[(3R)-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]propane-1-sulfonate has a molecular weight of 437.58 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) (2S)-2-methyl-3-[[(3R)-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]propane-1-sulfonate is sourced from PubChem (CID 174422124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).