3-[4-(3-methoxypropylsulfonylamino)-3-methylphenyl]prop-2-enoic acid

C14H19NO5S — CID 76994207

IUPAC3-[4-(3-methoxypropylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
SMILESCOCCCS(=O)(=O)Nc1ccc(C=CC(=O)O)cc1C
InChIInChI=1S/C14H19NO5S/c1-11-10-12(5-7-14(16)17)4-6-13(11)15-21(18,19)9-3-8-20-2/h4-7,10,15H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyPYJRYBRCSXGIFE-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.87
Rot. Bonds8

About 3-[4-(3-methoxypropylsulfonylamino)-3-methylphenyl]prop-2-enoic acid

3-[4-(3-methoxypropylsulfonylamino)-3-methylphenyl]prop-2-enoic acid (PubChem CID 76994207) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[4-(3-methoxypropylsulfonylamino)-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(3-methoxypropylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
PubChem CID76994207
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name3-[4-(3-methoxypropylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
SMILESCOCCCS(=O)(=O)Nc1ccc(C=CC(=O)O)cc1C
InChIInChI=1S/C14H19NO5S/c1-11-10-12(5-7-14(16)17)4-6-13(11)15-21(18,19)9-3-8-20-2/h4-7,10,15H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyPYJRYBRCSXGIFE-UHFFFAOYSA-N
XLogP1.87
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
CID 94230941
(E)-3-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]prop-2-enoic acid
CID 114816706
(E)-3-[2-(3-methoxypropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822156
3-[4-(3-methoxypropanoylamino)-3-methylphenyl]prop-2-enoic acid
CID 76946934
(E)-3-[3-ethyl-4-(propylsulfonylamino)phenyl]prop-2-enoic acid
CID 81291331
3-[3-(2,2-dimethylpropylsulfonylamino)-4-methylphenyl]prop-2-enoic acid
CID 77045151
(E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid
CID 18321824
3-[4-(ethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 54971236
3-[4-[(2-methoxyethylsulfonylamino)methyl]phenyl]prop-2-enoic acid
CID 76912727
4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid
CID 63290128
4-(3-methoxypropylsulfonylamino)-2-methylbenzoic acid
CID 55172688
(E)-3-[3-methyl-4-(2-methylsulfonylpropanoylamino)phenyl]prop-2-enoic acid
CID 104521958

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methoxypropylsulfonylamino)-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(3-methoxypropylsulfonylamino)-3-methylphenyl]prop-2-enoic acid (CID 76994207) is 3-[4-(3-methoxypropylsulfonylamino)-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(3-methoxypropylsulfonylamino)-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(3-methoxypropylsulfonylamino)-3-methylphenyl]prop-2-enoic acid is COCCCS(=O)(=O)Nc1ccc(C=CC(=O)O)cc1C.
What is the InChIKey of 3-[4-(3-methoxypropylsulfonylamino)-3-methylphenyl]prop-2-enoic acid?
The InChIKey is PYJRYBRCSXGIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-11-10-12(5-7-14(16)17)4-6-13(11)15-21(18,19)9-3-8-20-2/h4-7,10,15H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[4-(3-methoxypropylsulfonylamino)-3-methylphenyl]prop-2-enoic acid?
3-[4-(3-methoxypropylsulfonylamino)-3-methylphenyl]prop-2-enoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methoxypropylsulfonylamino)-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 76994207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).