(E)-6-[[(E)-3-carboxyprop-2-enyl]-(4-methylphenyl)sulfonylamino]hex-2-enoic acid

C17H21NO6S — CID 134918915

IUPAC(E)-6-[[(E)-3-carboxyprop-2-enyl]-(4-methylphenyl)sulfonylamino]hex-2-enoic acid
SMILESCc1ccc(S(=O)(=O)N(C/C=C/C(=O)O)CCC/C=C/C(=O)O)cc1
InChIInChI=1S/C17H21NO6S/c1-14-8-10-15(11-9-14)25(23,24)18(13-5-7-17(21)22)12-4-2-3-6-16(19)20/h3,5-11H,2,4,12-13H2,1H3,(H,19,20)(H,21,22)/b6-3+,7-5+
InChIKeyILAFSTKLLUQDLR-SNCPXTGUSA-N
MW367.42 g/mol
LogP2.05
Rot. Bonds10

About (E)-6-[[(E)-3-carboxyprop-2-enyl]-(4-methylphenyl)sulfonylamino]hex-2-enoic acid

(E)-6-[[(E)-3-carboxyprop-2-enyl]-(4-methylphenyl)sulfonylamino]hex-2-enoic acid (PubChem CID 134918915) has the molecular formula C17H21NO6S and a molecular weight of 367.42 g/mol. Its IUPAC name is (E)-6-[[(E)-3-carboxyprop-2-enyl]-(4-methylphenyl)sulfonylamino]hex-2-enoic acid.

Molecular Properties

Compound Name(E)-6-[[(E)-3-carboxyprop-2-enyl]-(4-methylphenyl)sulfonylamino]hex-2-enoic acid
PubChem CID134918915
Molecular FormulaC17H21NO6S
Molecular Weight367.42 g/mol
Exact Mass367.11
IUPAC Name(E)-6-[[(E)-3-carboxyprop-2-enyl]-(4-methylphenyl)sulfonylamino]hex-2-enoic acid
SMILESCc1ccc(S(=O)(=O)N(C/C=C/C(=O)O)CCC/C=C/C(=O)O)cc1
InChIInChI=1S/C17H21NO6S/c1-14-8-10-15(11-9-14)25(23,24)18(13-5-7-17(21)22)12-4-2-3-6-16(19)20/h3,5-11H,2,4,12-13H2,1H3,(H,19,20)(H,21,22)/b6-3+,7-5+
InChIKeyILAFSTKLLUQDLR-SNCPXTGUSA-N
XLogP2.05
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[[(E)-3-carboxyprop-2-enyl]-(4-methylphenyl)sulfonylamino]hex-2-enoic acid?
The IUPAC name of (E)-6-[[(E)-3-carboxyprop-2-enyl]-(4-methylphenyl)sulfonylamino]hex-2-enoic acid (CID 134918915) is (E)-6-[[(E)-3-carboxyprop-2-enyl]-(4-methylphenyl)sulfonylamino]hex-2-enoic acid.
What is the SMILES notation for (E)-6-[[(E)-3-carboxyprop-2-enyl]-(4-methylphenyl)sulfonylamino]hex-2-enoic acid?
The canonical SMILES for (E)-6-[[(E)-3-carboxyprop-2-enyl]-(4-methylphenyl)sulfonylamino]hex-2-enoic acid is Cc1ccc(S(=O)(=O)N(C/C=C/C(=O)O)CCC/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-6-[[(E)-3-carboxyprop-2-enyl]-(4-methylphenyl)sulfonylamino]hex-2-enoic acid?
The InChIKey is ILAFSTKLLUQDLR-SNCPXTGUSA-N. The full InChI is InChI=1S/C17H21NO6S/c1-14-8-10-15(11-9-14)25(23,24)18(13-5-7-17(21)22)12-4-2-3-6-16(19)20/h3,5-11H,2,4,12-13H2,1H3,(H,19,20)(H,21,22)/b6-3+,7-5+.
What are the key properties of (E)-6-[[(E)-3-carboxyprop-2-enyl]-(4-methylphenyl)sulfonylamino]hex-2-enoic acid?
(E)-6-[[(E)-3-carboxyprop-2-enyl]-(4-methylphenyl)sulfonylamino]hex-2-enoic acid has a molecular weight of 367.42 g/mol, XLogP of 2.05, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[[(E)-3-carboxyprop-2-enyl]-(4-methylphenyl)sulfonylamino]hex-2-enoic acid is sourced from PubChem (CID 134918915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).