methyl (2R)-2-methyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]sulfamoyl]propanoate

C15H21NO5S — CID 125131243

IUPACmethyl (2R)-2-methyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]sulfamoyl]propanoate
SMILESCOC(=O)[C@@H](C)CS(=O)(=O)N[C@@H]1CCCOc2ccccc21
InChIInChI=1S/C15H21NO5S/c1-11(15(17)20-2)10-22(18,19)16-13-7-5-9-21-14-8-4-3-6-12(13)14/h3-4,6,8,11,13,16H,5,7,9-10H2,1-2H3/t11-,13+/m0/s1
InChIKeyPBBSOIFZMPWWMK-WCQYABFASA-N
MW327.40 g/mol
LogP1.63
Rot. Bonds5

About methyl (2R)-2-methyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]sulfamoyl]propanoate

methyl (2R)-2-methyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]sulfamoyl]propanoate (PubChem CID 125131243) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is methyl (2R)-2-methyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]sulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-methyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]sulfamoyl]propanoate
PubChem CID125131243
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Namemethyl (2R)-2-methyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]sulfamoyl]propanoate
SMILESCOC(=O)[C@@H](C)CS(=O)(=O)N[C@@H]1CCCOc2ccccc21
InChIInChI=1S/C15H21NO5S/c1-11(15(17)20-2)10-22(18,19)16-13-7-5-9-21-14-8-4-3-6-12(13)14/h3-4,6,8,11,13,16H,5,7,9-10H2,1-2H3/t11-,13+/m0/s1
InChIKeyPBBSOIFZMPWWMK-WCQYABFASA-N
XLogP1.63
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-2-methyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]sulfamoyl]propanoate with MolForge

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Related Compounds

3-propan-2-yloxy-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95280912
(2S)-2-methyl-3-[(S)-methylsulfinyl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 125419486
(2R)-2-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-1-ol
CID 103778563
(2S)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95280877
(2R)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95280878
3-amino-2-methyl-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
CID 119761013
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1-phenylmethanesulfonamide
CID 33038573
2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
CID 19694270
(4R)-4-[[methyl(propan-2-yl)sulfamoyl]amino]-3,4-dihydro-2H-chromene
CID 94026699
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]methanesulfonamide
CID 94197081
3-(3,4-dihydro-2H-chromen-4-ylamino)-2-methylpropanamide
CID 62364889
(2R)-2-(2-ethoxyethoxy)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95282629

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-methyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]sulfamoyl]propanoate?
The IUPAC name of methyl (2R)-2-methyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]sulfamoyl]propanoate (CID 125131243) is methyl (2R)-2-methyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]sulfamoyl]propanoate.
What is the SMILES notation for methyl (2R)-2-methyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]sulfamoyl]propanoate?
The canonical SMILES for methyl (2R)-2-methyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]sulfamoyl]propanoate is COC(=O)[C@@H](C)CS(=O)(=O)N[C@@H]1CCCOc2ccccc21.
What is the InChIKey of methyl (2R)-2-methyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]sulfamoyl]propanoate?
The InChIKey is PBBSOIFZMPWWMK-WCQYABFASA-N. The full InChI is InChI=1S/C15H21NO5S/c1-11(15(17)20-2)10-22(18,19)16-13-7-5-9-21-14-8-4-3-6-12(13)14/h3-4,6,8,11,13,16H,5,7,9-10H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of methyl (2R)-2-methyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]sulfamoyl]propanoate?
methyl (2R)-2-methyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]sulfamoyl]propanoate has a molecular weight of 327.40 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-methyl-3-[[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]sulfamoyl]propanoate is sourced from PubChem (CID 125131243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).