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

C21H27NO5S2 — CID 174422113

IUPAC(4-methoxyphenyl) 2-methyl-3-[(6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)amino]propane-1-sulfonate
SMILESCOc1ccc(OS(=O)(=O)CC(C)CNC2COc3cccc(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
InChIKeyDXYAACVMJNKVBO-UHFFFAOYSA-N
MW437.58 g/mol
LogP3.49
Rot. Bonds8

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

(4-methoxyphenyl) 2-methyl-3-[(6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)amino]propane-1-sulfonate (PubChem CID 174422113) has the molecular formula C21H27NO5S2 and a molecular weight of 437.58 g/mol. Its IUPAC name is (4-methoxyphenyl) 2-methyl-3-[(6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)amino]propane-1-sulfonate.

Molecular Properties

Compound Name(4-methoxyphenyl) 2-methyl-3-[(6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)amino]propane-1-sulfonate
PubChem CID174422113
Molecular FormulaC21H27NO5S2
Molecular Weight437.58 g/mol
Exact Mass437.13
IUPAC Name(4-methoxyphenyl) 2-methyl-3-[(6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)amino]propane-1-sulfonate
SMILESCOc1ccc(OS(=O)(=O)CC(C)CNC2COc3cccc(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
InChIKeyDXYAACVMJNKVBO-UHFFFAOYSA-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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Related Compounds

(4-methoxyphenyl) (2S)-2-methyl-3-[[(3R)-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]propane-1-sulfonate
CID 174422124
(3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
CID 21055306
(4-methoxyphenyl) 2,3-dichloropropane-1-sulfonate
CID 13193334
(3R)-N-[(2S)-3-[2-(methoxymethoxy)phenyl]sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
CID 21055348
(2R)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol
CID 21055350
N-(2-methylbutyl)-3,4-dihydro-2H-chromen-3-amine
CID 115887352
[(2S)-1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-yl] benzoate
CID 24895766
1-(cyclopropylamino)-N-(4-methoxyphenyl)propane-2-sulfonamide
CID 106031224
(Z)-but-2-enedioic acid;1-[[(3R)-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl]amino]-3-(2-methoxyphenyl)sulfanylpropan-2-ol
CID 24895758
N-(oxiran-2-ylmethyl)-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
CID 21055364
(4-methoxyphenyl) hydroxymethanesulfonate
CID 140999217
1-(cyclopropylamino)-N-(4-methoxy-2-methylphenyl)propane-2-sulfonamide
CID 106056014

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 2-methyl-3-[(6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)amino]propane-1-sulfonate?
The IUPAC name of (4-methoxyphenyl) 2-methyl-3-[(6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)amino]propane-1-sulfonate (CID 174422113) is (4-methoxyphenyl) 2-methyl-3-[(6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)amino]propane-1-sulfonate.
What is the SMILES notation for (4-methoxyphenyl) 2-methyl-3-[(6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)amino]propane-1-sulfonate?
The canonical SMILES for (4-methoxyphenyl) 2-methyl-3-[(6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)amino]propane-1-sulfonate is COc1ccc(OS(=O)(=O)CC(C)CNC2COc3cccc(C)c3SC2)cc1.
What is the InChIKey of (4-methoxyphenyl) 2-methyl-3-[(6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)amino]propane-1-sulfonate?
The InChIKey is DXYAACVMJNKVBO-UHFFFAOYSA-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.
What are the key properties of (4-methoxyphenyl) 2-methyl-3-[(6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)amino]propane-1-sulfonate?
(4-methoxyphenyl) 2-methyl-3-[(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) 2-methyl-3-[(6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-yl)amino]propane-1-sulfonate is sourced from PubChem (CID 174422113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).