(E)-3-[3-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid

C16H15NO4S — CID 737087

IUPAC(E)-3-[3-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
SMILESCc1ccc(S(=O)(=O)Nc2cccc(/C=C/C(=O)O)c2)cc1
InChIInChI=1S/C16H15NO4S/c1-12-5-8-15(9-6-12)22(20,21)17-14-4-2-3-13(11-14)7-10-16(18)19/h2-11,17H,1H3,(H,18,19)/b10-7+
InChIKeyLCJDCYZTRRIDBL-JXMROGBWSA-N
MW317.37 g/mol
LogP2.89
Rot. Bonds5

About (E)-3-[3-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid

(E)-3-[3-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid (PubChem CID 737087) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is (E)-3-[3-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
PubChem CID737087
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name(E)-3-[3-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
SMILESCc1ccc(S(=O)(=O)Nc2cccc(/C=C/C(=O)O)c2)cc1
InChIInChI=1S/C16H15NO4S/c1-12-5-8-15(9-6-12)22(20,21)17-14-4-2-3-13(11-14)7-10-16(18)19/h2-11,17H,1H3,(H,18,19)/b10-7+
InChIKeyLCJDCYZTRRIDBL-JXMROGBWSA-N
XLogP2.89
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.89
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid (CID 737087) is (E)-3-[3-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid is Cc1ccc(S(=O)(=O)Nc2cccc(/C=C/C(=O)O)c2)cc1.
What is the InChIKey of (E)-3-[3-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid?
The InChIKey is LCJDCYZTRRIDBL-JXMROGBWSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-12-5-8-15(9-6-12)22(20,21)17-14-4-2-3-13(11-14)7-10-16(18)19/h2-11,17H,1H3,(H,18,19)/b10-7+.
What are the key properties of (E)-3-[3-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid?
(E)-3-[3-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid has a molecular weight of 317.37 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 737087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).