(E)-3-[4-[(4-phenylmethoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid

C22H19NO5S — CID 2554303

IUPAC(E)-3-[4-[(4-phenylmethoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C22H19NO5S/c24-22(25)15-8-17-6-13-21(14-7-17)29(26,27)23-19-9-11-20(12-10-19)28-16-18-4-2-1-3-5-18/h1-15,23H,16H2,(H,24,25)/b15-8+
InChIKeyDXHLHYJGBKBCGK-OVCLIPMQSA-N
MW409.46 g/mol
LogP4.16
Rot. Bonds8

About (E)-3-[4-[(4-phenylmethoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(4-phenylmethoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 2554303) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is (E)-3-[4-[(4-phenylmethoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(4-phenylmethoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
PubChem CID2554303
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC Name(E)-3-[4-[(4-phenylmethoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C22H19NO5S/c24-22(25)15-8-17-6-13-21(14-7-17)29(26,27)23-19-9-11-20(12-10-19)28-16-18-4-2-1-3-5-18/h1-15,23H,16H2,(H,24,25)/b15-8+
InChIKeyDXHLHYJGBKBCGK-OVCLIPMQSA-N
XLogP4.16
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2345488
3-[4-[(4-phenylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 4844260
3-[4-[(4-phenylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 67019636
4-bromo-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 3334756
2-phenoxyethyl (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 35519063
3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019619
N-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 166627714
4-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 1379163
(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
CID 6475153
(E)-3-[4-[(4-iodophenyl)methoxy]phenyl]prop-2-enoic acid
CID 17245134
3-(4-phenylmethoxyphenyl)prop-2-enoyl chloride
CID 86156285
3-(4-phenylmethoxyphenyl)prop-2-enoyl 3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 139936599

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(4-phenylmethoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(4-phenylmethoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid (CID 2554303) is (E)-3-[4-[(4-phenylmethoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(4-phenylmethoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(4-phenylmethoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of (E)-3-[4-[(4-phenylmethoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is DXHLHYJGBKBCGK-OVCLIPMQSA-N. The full InChI is InChI=1S/C22H19NO5S/c24-22(25)15-8-17-6-13-21(14-7-17)29(26,27)23-19-9-11-20(12-10-19)28-16-18-4-2-1-3-5-18/h1-15,23H,16H2,(H,24,25)/b15-8+.
What are the key properties of (E)-3-[4-[(4-phenylmethoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(4-phenylmethoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 409.46 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(4-phenylmethoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 2554303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).