(E)-3-[4-[2-(diethylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid

C15H22N2O4S — CID 2457247

IUPAC(E)-3-[4-[2-(diethylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid
SMILESCCN(CC)CCNS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C15H22N2O4S/c1-3-17(4-2)12-11-16-22(20,21)14-8-5-13(6-9-14)7-10-15(18)19/h5-10,16H,3-4,11-12H2,1-2H3,(H,18,19)/b10-7+
InChIKeyWIHHOPIZTPCXAJ-JXMROGBWSA-N
MW326.42 g/mol
LogP1.40
Rot. Bonds9

About (E)-3-[4-[2-(diethylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid

(E)-3-[4-[2-(diethylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 2457247) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is (E)-3-[4-[2-(diethylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-(diethylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid
PubChem CID2457247
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name(E)-3-[4-[2-(diethylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid
SMILESCCN(CC)CCNS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C15H22N2O4S/c1-3-17(4-2)12-11-16-22(20,21)14-8-5-13(6-9-14)7-10-15(18)19/h5-10,16H,3-4,11-12H2,1-2H3,(H,18,19)/b10-7+
InChIKeyWIHHOPIZTPCXAJ-JXMROGBWSA-N
XLogP1.40
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.40
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

3-[4-(diethylsulfamoyl)phenyl]prop-2-enoic Acid
CID 2329631
(2E)-3-(4-{[(tert-butyl)amino]sulfonyl}phenyl)prop-2-enoic acid
CID 6080397
(2E)-3-(4-{[bis(2-hydroxyethyl)amino]sulfonyl}phenyl)prop-2-enoic acid
CID 776657
3-[4-(Azepane-1-sulfonyl)phenyl]prop-2-enoic acid
CID 1539705
3-[4-(Dimethylsulfamoyl)phenyl]prop-2-enoic acid
CID 16767659
methyl (E)-4-[(4-methylphenyl)sulfonylamino]but-2-enoate
CID 10659595
(E)-4-(4-(2-carboxyvinyl)phenylsulfonamido)butanoic acid
CID 2129501
4-[(4-Methylphenyl)sulfonylamino]-4-oxobut-2-enoic acid
CID 57170331
N-(4-Methylphenylsulfonyl)maleamic acid
CID 69342462
(2E)-3-[4-(pyrrolidin-1-ylsulfonyl)phenyl]acrylic acid
CID 939778
N-{[4-(2-carboxyvinyl)phenyl]sulfonyl}valine
CID 6936084
(2R)-2-[[4-[(E)-2-carboxyethenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 6936086

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(diethylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-(diethylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid (CID 2457247) is (E)-3-[4-[2-(diethylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-(diethylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-(diethylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid is CCN(CC)CCNS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[2-(diethylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is WIHHOPIZTPCXAJ-JXMROGBWSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-3-17(4-2)12-11-16-22(20,21)14-8-5-13(6-9-14)7-10-15(18)19/h5-10,16H,3-4,11-12H2,1-2H3,(H,18,19)/b10-7+.
What are the key properties of (E)-3-[4-[2-(diethylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[2-(diethylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 326.42 g/mol, XLogP of 1.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(diethylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 2457247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).