3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid

C25H25N3O5S — CID 70139010

IUPAC3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid
SMILESCC(C)(C)C1=C(O)C(n2nc3ccc(S(=O)(=O)c4ccccc4)cc3n2)=CC(C=CC(=O)O)C1
InChIInChI=1S/C25H25N3O5S/c1-25(2,3)19-13-16(9-12-23(29)30)14-22(24(19)31)28-26-20-11-10-18(15-21(20)27-28)34(32,33)17-7-5-4-6-8-17/h4-12,14-16,31H,13H2,1-3H3,(H,29,30)
InChIKeyBADYIXUPZQYGPZ-UHFFFAOYSA-N
MW479.56 g/mol
LogP4.62
Rot. Bonds5

About 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid

3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid (PubChem CID 70139010) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid
PubChem CID70139010
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC Name3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid
SMILESCC(C)(C)C1=C(O)C(n2nc3ccc(S(=O)(=O)c4ccccc4)cc3n2)=CC(C=CC(=O)O)C1
InChIInChI=1S/C25H25N3O5S/c1-25(2,3)19-13-16(9-12-23(29)30)14-22(24(19)31)28-26-20-11-10-18(15-21(20)27-28)34(32,33)17-7-5-4-6-8-17/h4-12,14-16,31H,13H2,1-3H3,(H,29,30)
InChIKeyBADYIXUPZQYGPZ-UHFFFAOYSA-N
XLogP4.62
TPSA122.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid?
The IUPAC name of 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid (CID 70139010) is 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid is CC(C)(C)C1=C(O)C(n2nc3ccc(S(=O)(=O)c4ccccc4)cc3n2)=CC(C=CC(=O)O)C1.
What is the InChIKey of 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid?
The InChIKey is BADYIXUPZQYGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-25(2,3)19-13-16(9-12-23(29)30)14-22(24(19)31)28-26-20-11-10-18(15-21(20)27-28)34(32,33)17-7-5-4-6-8-17/h4-12,14-16,31H,13H2,1-3H3,(H,29,30).
What are the key properties of 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid?
3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid has a molecular weight of 479.56 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid is sourced from PubChem (CID 70139010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).