(E)-3-[3-(propylsulfonylamino)phenyl]prop-2-enoic acid

C12H15NO4S — CID 78971626

IUPAC(E)-3-[3-(propylsulfonylamino)phenyl]prop-2-enoic acid
SMILESCCCS(=O)(=O)Nc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C12H15NO4S/c1-2-8-18(16,17)13-11-5-3-4-10(9-11)6-7-12(14)15/h3-7,9,13H,2,8H2,1H3,(H,14,15)/b7-6+
InChIKeyIPUKGEXIMQIRAU-VOTSOKGWSA-N
MW269.32 g/mol
LogP1.94
Rot. Bonds6

About (E)-3-[3-(propylsulfonylamino)phenyl]prop-2-enoic acid

(E)-3-[3-(propylsulfonylamino)phenyl]prop-2-enoic acid (PubChem CID 78971626) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is (E)-3-[3-(propylsulfonylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(propylsulfonylamino)phenyl]prop-2-enoic acid
PubChem CID78971626
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name(E)-3-[3-(propylsulfonylamino)phenyl]prop-2-enoic acid
SMILESCCCS(=O)(=O)Nc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C12H15NO4S/c1-2-8-18(16,17)13-11-5-3-4-10(9-11)6-7-12(14)15/h3-7,9,13H,2,8H2,1H3,(H,14,15)/b7-6+
InChIKeyIPUKGEXIMQIRAU-VOTSOKGWSA-N
XLogP1.94
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.94
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

3-[3-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 76906569
(E)-3-[3-(sulfamoylamino)phenyl]prop-2-enoic acid
CID 114959003
3-[3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid
CID 54971187
3-[3-(dimethylsulfamoylamino)phenyl]prop-2-enoic acid
CID 54971920
(E)-3-[3-ethyl-4-(propylsulfonylamino)phenyl]prop-2-enoic acid
CID 81291331
(E)-3-[3-(butylsulfonylamino)-5-methylphenyl]prop-2-enoic acid
CID 107580382
3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771
3-[3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]phenyl]prop-2-enoic acid
CID 76906606
(E)-3-[3-[(4-methylphenoxy)sulfonylamino]phenyl]prop-2-enoic acid
CID 53297643
N-(3-formylphenyl)butane-1-sulfonamide
CID 87474452
(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340518
(E)-3-[3-(2-hydroxyethylamino)phenyl]prop-2-enoic acid
CID 143268431

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(propylsulfonylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(propylsulfonylamino)phenyl]prop-2-enoic acid (CID 78971626) is (E)-3-[3-(propylsulfonylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(propylsulfonylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(propylsulfonylamino)phenyl]prop-2-enoic acid is CCCS(=O)(=O)Nc1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-(propylsulfonylamino)phenyl]prop-2-enoic acid?
The InChIKey is IPUKGEXIMQIRAU-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-2-8-18(16,17)13-11-5-3-4-10(9-11)6-7-12(14)15/h3-7,9,13H,2,8H2,1H3,(H,14,15)/b7-6+.
What are the key properties of (E)-3-[3-(propylsulfonylamino)phenyl]prop-2-enoic acid?
(E)-3-[3-(propylsulfonylamino)phenyl]prop-2-enoic acid has a molecular weight of 269.32 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(propylsulfonylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 78971626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).