(E)-3-[3-(butylsulfonylamino)-5-methylphenyl]prop-2-enoic acid

C14H19NO4S — CID 107580382

IUPAC(E)-3-[3-(butylsulfonylamino)-5-methylphenyl]prop-2-enoic acid
SMILESCCCCS(=O)(=O)Nc1cc(C)cc(/C=C/C(=O)O)c1
InChIInChI=1S/C14H19NO4S/c1-3-4-7-20(18,19)15-13-9-11(2)8-12(10-13)5-6-14(16)17/h5-6,8-10,15H,3-4,7H2,1-2H3,(H,16,17)/b6-5+
InChIKeyYWKLGTGHZCJRNA-AATRIKPKSA-N
MW297.38 g/mol
LogP2.63
Rot. Bonds7

About (E)-3-[3-(butylsulfonylamino)-5-methylphenyl]prop-2-enoic acid

(E)-3-[3-(butylsulfonylamino)-5-methylphenyl]prop-2-enoic acid (PubChem CID 107580382) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is (E)-3-[3-(butylsulfonylamino)-5-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(butylsulfonylamino)-5-methylphenyl]prop-2-enoic acid
PubChem CID107580382
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name(E)-3-[3-(butylsulfonylamino)-5-methylphenyl]prop-2-enoic acid
SMILESCCCCS(=O)(=O)Nc1cc(C)cc(/C=C/C(=O)O)c1
InChIInChI=1S/C14H19NO4S/c1-3-4-7-20(18,19)15-13-9-11(2)8-12(10-13)5-6-14(16)17/h5-6,8-10,15H,3-4,7H2,1-2H3,(H,16,17)/b6-5+
InChIKeyYWKLGTGHZCJRNA-AATRIKPKSA-N
XLogP2.63
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(propylsulfonylamino)phenyl]prop-2-enoic acid
CID 78971626
(E)-3-[3-methyl-5-(propylcarbamoylamino)phenyl]prop-2-enoic acid
CID 107580334
(E)-3-[3-(4-ethoxybutanoylamino)-5-methylphenyl]prop-2-enoic acid
CID 107580033
3-methyl-5-(propylsulfonylamino)benzoic acid
CID 135240284
(E)-3-[3-(2,3-dimethylbutanoylamino)-5-methylphenyl]prop-2-enoic acid
CID 107580206
(E)-3-[3-ethyl-4-(propylsulfonylamino)phenyl]prop-2-enoic acid
CID 81291331
3-[3-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 76906569
N-(3-formylphenyl)butane-1-sulfonamide
CID 87474452
(E)-3-[3-(2-methoxypropanoylamino)-5-methylphenyl]prop-2-enoic acid
CID 107580250
3-[4-(3-methoxypropylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
CID 76994207
N-(3-hydroxy-4-methylphenyl)butane-1-sulfonamide
CID 64794580
(E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
CID 94230941

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(butylsulfonylamino)-5-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(butylsulfonylamino)-5-methylphenyl]prop-2-enoic acid (CID 107580382) is (E)-3-[3-(butylsulfonylamino)-5-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(butylsulfonylamino)-5-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(butylsulfonylamino)-5-methylphenyl]prop-2-enoic acid is CCCCS(=O)(=O)Nc1cc(C)cc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-(butylsulfonylamino)-5-methylphenyl]prop-2-enoic acid?
The InChIKey is YWKLGTGHZCJRNA-AATRIKPKSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-3-4-7-20(18,19)15-13-9-11(2)8-12(10-13)5-6-14(16)17/h5-6,8-10,15H,3-4,7H2,1-2H3,(H,16,17)/b6-5+.
What are the key properties of (E)-3-[3-(butylsulfonylamino)-5-methylphenyl]prop-2-enoic acid?
(E)-3-[3-(butylsulfonylamino)-5-methylphenyl]prop-2-enoic acid has a molecular weight of 297.38 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(butylsulfonylamino)-5-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 107580382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).