(E)-3-[3-[[(2R)-butan-2-yl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid

C14H19NO5S — CID 9160552

IUPAC(E)-3-[3-[[(2R)-butan-2-yl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid
SMILESCC[C@@H](C)NS(=O)(=O)c1cc(/C=C/C(=O)O)ccc1OC
InChIInChI=1S/C14H19NO5S/c1-4-10(2)15-21(18,19)13-9-11(6-8-14(16)17)5-7-12(13)20-3/h5-10,15H,4H2,1-3H3,(H,16,17)/b8-6+/t10-/m1/s1
InChIKeyUFHWFHFEZYRQOR-QEHWCHDUSA-N
MW313.38 g/mol
LogP1.87
Rot. Bonds7

About (E)-3-[3-[[(2R)-butan-2-yl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid

(E)-3-[3-[[(2R)-butan-2-yl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid (PubChem CID 9160552) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is (E)-3-[3-[[(2R)-butan-2-yl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[[(2R)-butan-2-yl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid
PubChem CID9160552
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name(E)-3-[3-[[(2R)-butan-2-yl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid
SMILESCC[C@@H](C)NS(=O)(=O)c1cc(/C=C/C(=O)O)ccc1OC
InChIInChI=1S/C14H19NO5S/c1-4-10(2)15-21(18,19)13-9-11(6-8-14(16)17)5-7-12(13)20-3/h5-10,15H,4H2,1-3H3,(H,16,17)/b8-6+/t10-/m1/s1
InChIKeyUFHWFHFEZYRQOR-QEHWCHDUSA-N
XLogP1.87
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid
CID 2493130
4-[[5-[(E)-2-carboxyethenyl]-2-methoxyphenyl]sulfonylamino]benzoic acid
CID 1118035
4-[[5-(2-carboxyethenyl)-2-methoxyphenyl]sulfonylamino]butanoic acid
CID 2769939
(E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid
CID 9160655
N-[(2R)-butan-2-yl]-5-tert-butyl-2-methoxybenzenesulfonamide
CID 42065813
3-(1-hydroxypropan-2-ylsulfamoyl)-4-methoxybenzoic acid
CID 43499107
3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid
CID 107215557
3-[3-(4-acetylpiperazin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid
CID 71902676
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 912474
N-[5-[[(2S)-butan-2-yl]sulfamoyl]-2-methoxyphenyl]acetamide
CID 8777670
N-butan-2-yl-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide
CID 45373494
3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76890239

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[(2R)-butan-2-yl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[[(2R)-butan-2-yl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid (CID 9160552) is (E)-3-[3-[[(2R)-butan-2-yl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[[(2R)-butan-2-yl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[[(2R)-butan-2-yl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid is CC[C@@H](C)NS(=O)(=O)c1cc(/C=C/C(=O)O)ccc1OC.
What is the InChIKey of (E)-3-[3-[[(2R)-butan-2-yl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid?
The InChIKey is UFHWFHFEZYRQOR-QEHWCHDUSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-4-10(2)15-21(18,19)13-9-11(6-8-14(16)17)5-7-12(13)20-3/h5-10,15H,4H2,1-3H3,(H,16,17)/b8-6+/t10-/m1/s1.
What are the key properties of (E)-3-[3-[[(2R)-butan-2-yl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid?
(E)-3-[3-[[(2R)-butan-2-yl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[(2R)-butan-2-yl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 9160552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).