2-[[4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid

C21H23NO7S — CID 55353561

IUPAC2-[[4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid
SMILESCCCOc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)NCC(=O)O)cc2)ccc1OC
InChIInChI=1S/C21H23NO7S/c1-3-12-29-20-13-15(5-11-19(20)28-2)4-10-18(23)16-6-8-17(9-7-16)30(26,27)22-14-21(24)25/h4-11,13,22H,3,12,14H2,1-2H3,(H,24,25)/b10-4+
InChIKeySSLZCMZWBIFBSZ-ONNFQVAWSA-N
MW433.48 g/mol
LogP2.74
Rot. Bonds11

About 2-[[4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid

2-[[4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid (PubChem CID 55353561) has the molecular formula C21H23NO7S and a molecular weight of 433.48 g/mol. Its IUPAC name is 2-[[4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid
PubChem CID55353561
Molecular FormulaC21H23NO7S
Molecular Weight433.48 g/mol
Exact Mass433.12
IUPAC Name2-[[4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid
SMILESCCCOc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)NCC(=O)O)cc2)ccc1OC
InChIInChI=1S/C21H23NO7S/c1-3-12-29-20-13-15(5-11-19(20)28-2)4-10-18(23)16-6-8-17(9-7-16)30(26,27)22-14-21(24)25/h4-11,13,22H,3,12,14H2,1-2H3,(H,24,25)/b10-4+
InChIKeySSLZCMZWBIFBSZ-ONNFQVAWSA-N
XLogP2.74
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[[4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid (CID 55353561) is 2-[[4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid is CCCOc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)NCC(=O)O)cc2)ccc1OC.
What is the InChIKey of 2-[[4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid?
The InChIKey is SSLZCMZWBIFBSZ-ONNFQVAWSA-N. The full InChI is InChI=1S/C21H23NO7S/c1-3-12-29-20-13-15(5-11-19(20)28-2)4-10-18(23)16-6-8-17(9-7-16)30(26,27)22-14-21(24)25/h4-11,13,22H,3,12,14H2,1-2H3,(H,24,25)/b10-4+.
What are the key properties of 2-[[4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid?
2-[[4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid has a molecular weight of 433.48 g/mol, XLogP of 2.74, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 55353561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).