3-[4-[2-[2-(4-chlorophenyl)ethenylsulfonylamino]ethyl]phenyl]prop-2-enoic acid

C19H18ClNO4S — CID 54514129

IUPAC3-[4-[2-[2-(4-chlorophenyl)ethenylsulfonylamino]ethyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CCNS(=O)(=O)C=Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H18ClNO4S/c20-18-8-5-17(6-9-18)12-14-26(24,25)21-13-11-16-3-1-15(2-4-16)7-10-19(22)23/h1-10,12,14,21H,11,13H2,(H,22,23)
InChIKeyYLEZNISSGDLSNQ-UHFFFAOYSA-N
MW391.88 g/mol
LogP3.57
Rot. Bonds8

About 3-[4-[2-[2-(4-chlorophenyl)ethenylsulfonylamino]ethyl]phenyl]prop-2-enoic acid

3-[4-[2-[2-(4-chlorophenyl)ethenylsulfonylamino]ethyl]phenyl]prop-2-enoic acid (PubChem CID 54514129) has the molecular formula C19H18ClNO4S and a molecular weight of 391.88 g/mol. Its IUPAC name is 3-[4-[2-[2-(4-chlorophenyl)ethenylsulfonylamino]ethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-(4-chlorophenyl)ethenylsulfonylamino]ethyl]phenyl]prop-2-enoic acid
PubChem CID54514129
Molecular FormulaC19H18ClNO4S
Molecular Weight391.88 g/mol
Exact Mass391.06
IUPAC Name3-[4-[2-[2-(4-chlorophenyl)ethenylsulfonylamino]ethyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CCNS(=O)(=O)C=Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H18ClNO4S/c20-18-8-5-17(6-9-18)12-14-26(24,25)21-13-11-16-3-1-15(2-4-16)7-10-19(22)23/h1-10,12,14,21H,11,13H2,(H,22,23)
InChIKeyYLEZNISSGDLSNQ-UHFFFAOYSA-N
XLogP3.57
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.57
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

2-[4-[2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]ethyl]phenyl]acetic acid
CID 12945837
3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]propanoic acid
CID 43237715
(E)-2-(4-chlorophenyl)-N-[2-(3-chlorophenyl)ethyl]ethenesulfonamide
CID 9301836
ethyl (E)-3-[4-[2-(2-phenylethenylsulfonylamino)ethyl]phenyl]prop-2-enoate
CID 70513692
(E)-3-(4-chlorophenyl)prop-2-enoic acid;silver
CID 88781807
(2S)-3-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]-2-hydroxypropanoic acid
CID 104935897
(E)-2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]ethenesulfonamide
CID 8716803
2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]-N-methylacetamide
CID 9302302
2-(4-chlorophenyl)-N-[2-(propan-2-ylamino)ethyl]ethenesulfonamide
CID 76948208
2-(4-chlorophenyl)-N-[2-(2-methoxyethoxy)ethyl]ethenesulfonamide
CID 103597906
ethyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]acetate
CID 54921365
3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019619

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-(4-chlorophenyl)ethenylsulfonylamino]ethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-[2-(4-chlorophenyl)ethenylsulfonylamino]ethyl]phenyl]prop-2-enoic acid (CID 54514129) is 3-[4-[2-[2-(4-chlorophenyl)ethenylsulfonylamino]ethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-[2-(4-chlorophenyl)ethenylsulfonylamino]ethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-[2-(4-chlorophenyl)ethenylsulfonylamino]ethyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(CCNS(=O)(=O)C=Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[4-[2-[2-(4-chlorophenyl)ethenylsulfonylamino]ethyl]phenyl]prop-2-enoic acid?
The InChIKey is YLEZNISSGDLSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO4S/c20-18-8-5-17(6-9-18)12-14-26(24,25)21-13-11-16-3-1-15(2-4-16)7-10-19(22)23/h1-10,12,14,21H,11,13H2,(H,22,23).
What are the key properties of 3-[4-[2-[2-(4-chlorophenyl)ethenylsulfonylamino]ethyl]phenyl]prop-2-enoic acid?
3-[4-[2-[2-(4-chlorophenyl)ethenylsulfonylamino]ethyl]phenyl]prop-2-enoic acid has a molecular weight of 391.88 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-(4-chlorophenyl)ethenylsulfonylamino]ethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54514129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).