3-[3-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]prop-2-enoic acid

C18H17NO4S — CID 67019548

IUPAC3-[3-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(S(=O)(=O)NC2Cc3ccccc3C2)c1
InChIInChI=1S/C18H17NO4S/c20-18(21)9-8-13-4-3-7-17(10-13)24(22,23)19-16-11-14-5-1-2-6-15(14)12-16/h1-10,16,19H,11-12H2,(H,20,21)
InChIKeyVGDRQHDEFBCIEC-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.23
Rot. Bonds5

About 3-[3-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]prop-2-enoic acid

3-[3-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]prop-2-enoic acid (PubChem CID 67019548) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is 3-[3-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]prop-2-enoic acid
PubChem CID67019548
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name3-[3-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(S(=O)(=O)NC2Cc3ccccc3C2)c1
InChIInChI=1S/C18H17NO4S/c20-18(21)9-8-13-4-3-7-17(10-13)24(22,23)19-16-11-14-5-1-2-6-15(14)12-16/h1-10,16,19H,11-12H2,(H,20,21)
InChIKeyVGDRQHDEFBCIEC-UHFFFAOYSA-N
XLogP2.23
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.23
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-(cyclobutylsulfamoyl)phenyl]prop-2-enoic acid
CID 55066889
3-[3-(benzhydrylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019562
3-[3-(benzylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019640
3-chloro-N-(2,3-dihydro-1H-inden-2-yl)benzenesulfonamide
CID 2823472
3-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 54971829
(E)-3-[3-(2-phenylethylsulfamoyl)phenyl]prop-2-enoic acid
CID 22492494
(E)-3-[3-[(4-chlorophenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 20780415
(E)-3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 22492405
(E)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid
CID 106673603
3-[3-[(3-amino-3-oxopropyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907979
3-[3-(2-acetamidoethylsulfamoyl)phenyl]prop-2-enoic acid
CID 76907873
3-[3-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 3530027

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]prop-2-enoic acid (CID 67019548) is 3-[3-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(S(=O)(=O)NC2Cc3ccccc3C2)c1.
What is the InChIKey of 3-[3-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]prop-2-enoic acid?
The InChIKey is VGDRQHDEFBCIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c20-18(21)9-8-13-4-3-7-17(10-13)24(22,23)19-16-11-14-5-1-2-6-15(14)12-16/h1-10,16,19H,11-12H2,(H,20,21).
What are the key properties of 3-[3-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]prop-2-enoic acid?
3-[3-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]prop-2-enoic acid has a molecular weight of 343.40 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 67019548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).