4-[[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]benzoic acid

C26H25NO6S — CID 6217472

IUPAC4-[[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]benzoic acid
SMILESCCCCOc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C26H25NO6S/c1-2-3-18-33-23-13-4-19(5-14-23)6-17-25(28)20-9-15-24(16-10-20)34(31,32)27-22-11-7-21(8-12-22)26(29)30/h4-17,27H,2-3,18H2,1H3,(H,29,30)/b17-6+
InChIKeyVVOJWQCAYDAUFZ-UBKPWBPPSA-N
MW479.55 g/mol
LogP5.26
Rot. Bonds11

About 4-[[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]benzoic acid

4-[[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]benzoic acid (PubChem CID 6217472) has the molecular formula C26H25NO6S and a molecular weight of 479.55 g/mol. Its IUPAC name is 4-[[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]benzoic acid
PubChem CID6217472
Molecular FormulaC26H25NO6S
Molecular Weight479.55 g/mol
Exact Mass479.14
IUPAC Name4-[[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]benzoic acid
SMILESCCCCOc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C26H25NO6S/c1-2-3-18-33-23-13-4-19(5-14-23)6-17-25(28)20-9-15-24(16-10-20)34(31,32)27-22-11-7-21(8-12-22)26(29)30/h4-17,27H,2-3,18H2,1H3,(H,29,30)/b17-6+
InChIKeyVVOJWQCAYDAUFZ-UBKPWBPPSA-N
XLogP5.26
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

4-[2-[4-[(4-butoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68692100
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
1-butoxy-4-ethenylbenzene;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 174464143
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
4-butoxy-N-phenylbenzenesulfonamide
CID 3597057
(E)-1-(4-aminophenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 18795152
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262
4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]benzoate
CID 8828157
N-(4-hydroxyphenyl)-4-pentoxybenzenesulfonamide
CID 18515517
2-phenoxyethyl (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 35519063
(E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one
CID 101163513
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 4-[[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]benzoic acid (CID 6217472) is 4-[[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 4-[[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]benzoic acid is CCCCOc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)cc2)cc1.
What is the InChIKey of 4-[[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]benzoic acid?
The InChIKey is VVOJWQCAYDAUFZ-UBKPWBPPSA-N. The full InChI is InChI=1S/C26H25NO6S/c1-2-3-18-33-23-13-4-19(5-14-23)6-17-25(28)20-9-15-24(16-10-20)34(31,32)27-22-11-7-21(8-12-22)26(29)30/h4-17,27H,2-3,18H2,1H3,(H,29,30)/b17-6+.
What are the key properties of 4-[[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]benzoic acid?
4-[[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]benzoic acid has a molecular weight of 479.55 g/mol, XLogP of 5.26, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 6217472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).