2-[4-[2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]ethyl]phenyl]acetic acid

C18H18ClNO4S — CID 12945837

IUPAC2-[4-[2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]ethyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CCNS(=O)(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClNO4S/c19-17-7-5-15(6-8-17)10-12-25(23,24)20-11-9-14-1-3-16(4-2-14)13-18(21)22/h1-8,10,12,20H,9,11,13H2,(H,21,22)/b12-10+
InChIKeyINDCEAHZOUJIDL-ZRDIBKRKSA-N
MW379.87 g/mol
LogP3.10
Rot. Bonds8

About 2-[4-[2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]ethyl]phenyl]acetic acid

2-[4-[2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]ethyl]phenyl]acetic acid (PubChem CID 12945837) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is 2-[4-[2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]ethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]ethyl]phenyl]acetic acid
PubChem CID12945837
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Name2-[4-[2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]ethyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CCNS(=O)(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClNO4S/c19-17-7-5-15(6-8-17)10-12-25(23,24)20-11-9-14-1-3-16(4-2-14)13-18(21)22/h1-8,10,12,20H,9,11,13H2,(H,21,22)/b12-10+
InChIKeyINDCEAHZOUJIDL-ZRDIBKRKSA-N
XLogP3.10
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]ethyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]ethyl]phenyl]acetic acid (CID 12945837) is 2-[4-[2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]ethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]ethyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]ethyl]phenyl]acetic acid is O=C(O)Cc1ccc(CCNS(=O)(=O)/C=C/c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[4-[2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]ethyl]phenyl]acetic acid?
The InChIKey is INDCEAHZOUJIDL-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H18ClNO4S/c19-17-7-5-15(6-8-17)10-12-25(23,24)20-11-9-14-1-3-16(4-2-14)13-18(21)22/h1-8,10,12,20H,9,11,13H2,(H,21,22)/b12-10+.
What are the key properties of 2-[4-[2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]ethyl]phenyl]acetic acid?
2-[4-[2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]ethyl]phenyl]acetic acid has a molecular weight of 379.87 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]ethyl]phenyl]acetic acid is sourced from PubChem (CID 12945837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).