(E)-3-[4-methyl-3-(thiolan-3-ylsulfamoyl)phenyl]prop-2-enoic acid

C14H17NO4S2 — CID 103064573

IUPAC(E)-3-[4-methyl-3-(thiolan-3-ylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NC1CCSC1
InChIInChI=1S/C14H17NO4S2/c1-10-2-3-11(4-5-14(16)17)8-13(10)21(18,19)15-12-6-7-20-9-12/h2-5,8,12,15H,6-7,9H2,1H3,(H,16,17)/b5-4+
InChIKeyQCDPSXOHHKWHPA-SNAWJCMRSA-N
MW327.43 g/mol
LogP1.88
Rot. Bonds5

About (E)-3-[4-methyl-3-(thiolan-3-ylsulfamoyl)phenyl]prop-2-enoic acid

(E)-3-[4-methyl-3-(thiolan-3-ylsulfamoyl)phenyl]prop-2-enoic acid (PubChem CID 103064573) has the molecular formula C14H17NO4S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (E)-3-[4-methyl-3-(thiolan-3-ylsulfamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-methyl-3-(thiolan-3-ylsulfamoyl)phenyl]prop-2-enoic acid
PubChem CID103064573
Molecular FormulaC14H17NO4S2
Molecular Weight327.43 g/mol
Exact Mass327.06
IUPAC Name(E)-3-[4-methyl-3-(thiolan-3-ylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NC1CCSC1
InChIInChI=1S/C14H17NO4S2/c1-10-2-3-11(4-5-14(16)17)8-13(10)21(18,19)15-12-6-7-20-9-12/h2-5,8,12,15H,6-7,9H2,1H3,(H,16,17)/b5-4+
InChIKeyQCDPSXOHHKWHPA-SNAWJCMRSA-N
XLogP1.88
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.88
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

4-methyl-3-(thian-3-ylsulfamoyl)benzoic acid
CID 104655157
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzenesulfonamide
CID 103064479
(E)-3-[3-chloro-4-(cyclopropylsulfamoyl)phenyl]prop-2-enoic acid
CID 109375268
5-(aminomethyl)-2,4-dimethyl-N-(thiolan-3-yl)benzenesulfonamide
CID 106086279
3-[3-[cyclopropylmethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid
CID 76907912
4-acetyl-N-(thiolan-3-yl)benzenesulfonamide
CID 103697977
3-[3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]prop-2-enoic acid
CID 76981309
methyl 4-fluoro-2-(thiolan-3-ylsulfamoyl)benzoate
CID 103836299
5-(ethylaminomethyl)-2-methyl-N-(thian-4-yl)benzenesulfonamide
CID 106084377
3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid
CID 940353
(E)-3-[3-(cyclobutylsulfamoyl)phenyl]prop-2-enoic acid
CID 55066889
3-[3-(2,2-dimethylpropylsulfonylamino)-4-methylphenyl]prop-2-enoic acid
CID 77045151

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methyl-3-(thiolan-3-ylsulfamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-methyl-3-(thiolan-3-ylsulfamoyl)phenyl]prop-2-enoic acid (CID 103064573) is (E)-3-[4-methyl-3-(thiolan-3-ylsulfamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-methyl-3-(thiolan-3-ylsulfamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-methyl-3-(thiolan-3-ylsulfamoyl)phenyl]prop-2-enoic acid is Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NC1CCSC1.
What is the InChIKey of (E)-3-[4-methyl-3-(thiolan-3-ylsulfamoyl)phenyl]prop-2-enoic acid?
The InChIKey is QCDPSXOHHKWHPA-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H17NO4S2/c1-10-2-3-11(4-5-14(16)17)8-13(10)21(18,19)15-12-6-7-20-9-12/h2-5,8,12,15H,6-7,9H2,1H3,(H,16,17)/b5-4+.
What are the key properties of (E)-3-[4-methyl-3-(thiolan-3-ylsulfamoyl)phenyl]prop-2-enoic acid?
(E)-3-[4-methyl-3-(thiolan-3-ylsulfamoyl)phenyl]prop-2-enoic acid has a molecular weight of 327.43 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methyl-3-(thiolan-3-ylsulfamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 103064573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).