4-(N-[2-[4-(2-methylbutan-2-yl)phenoxy]-2-oxoethyl]anilino)benzenesulfonate

C25H26NO5S- — CID 123863114

IUPAC4-(N-[2-[4-(2-methylbutan-2-yl)phenoxy]-2-oxoethyl]anilino)benzenesulfonate
SMILESCCC(C)(C)c1ccc(OC(=O)CN(c2ccccc2)c2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C25H27NO5S/c1-4-25(2,3)19-10-14-22(15-11-19)31-24(27)18-26(20-8-6-5-7-9-20)21-12-16-23(17-13-21)32(28,29)30/h5-17H,4,18H2,1-3H3,(H,28,29,30)/p-1
InChIKeyPDYUZZUKBVFLOB-UHFFFAOYSA-M
MW452.55 g/mol
LogP5.02
Rot. Bonds8

About 4-(N-[2-[4-(2-methylbutan-2-yl)phenoxy]-2-oxoethyl]anilino)benzenesulfonate

4-(N-[2-[4-(2-methylbutan-2-yl)phenoxy]-2-oxoethyl]anilino)benzenesulfonate (PubChem CID 123863114) has the molecular formula C25H26NO5S- and a molecular weight of 452.55 g/mol. Its IUPAC name is 4-(N-[2-[4-(2-methylbutan-2-yl)phenoxy]-2-oxoethyl]anilino)benzenesulfonate.

Molecular Properties

Compound Name4-(N-[2-[4-(2-methylbutan-2-yl)phenoxy]-2-oxoethyl]anilino)benzenesulfonate
PubChem CID123863114
Molecular FormulaC25H26NO5S-
Molecular Weight452.55 g/mol
Exact Mass452.15
IUPAC Name4-(N-[2-[4-(2-methylbutan-2-yl)phenoxy]-2-oxoethyl]anilino)benzenesulfonate
SMILESCCC(C)(C)c1ccc(OC(=O)CN(c2ccccc2)c2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C25H27NO5S/c1-4-25(2,3)19-10-14-22(15-11-19)31-24(27)18-26(20-8-6-5-7-9-20)21-12-16-23(17-13-21)32(28,29)30/h5-17H,4,18H2,1-3H3,(H,28,29,30)/p-1
InChIKeyPDYUZZUKBVFLOB-UHFFFAOYSA-M
XLogP5.02
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(N-[2-[4-(2-methylbutan-2-yl)phenoxy]-2-oxoethyl]anilino)benzenesulfonate?
The IUPAC name of 4-(N-[2-[4-(2-methylbutan-2-yl)phenoxy]-2-oxoethyl]anilino)benzenesulfonate (CID 123863114) is 4-(N-[2-[4-(2-methylbutan-2-yl)phenoxy]-2-oxoethyl]anilino)benzenesulfonate.
What is the SMILES notation for 4-(N-[2-[4-(2-methylbutan-2-yl)phenoxy]-2-oxoethyl]anilino)benzenesulfonate?
The canonical SMILES for 4-(N-[2-[4-(2-methylbutan-2-yl)phenoxy]-2-oxoethyl]anilino)benzenesulfonate is CCC(C)(C)c1ccc(OC(=O)CN(c2ccccc2)c2ccc(S(=O)(=O)[O-])cc2)cc1.
What is the InChIKey of 4-(N-[2-[4-(2-methylbutan-2-yl)phenoxy]-2-oxoethyl]anilino)benzenesulfonate?
The InChIKey is PDYUZZUKBVFLOB-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H27NO5S/c1-4-25(2,3)19-10-14-22(15-11-19)31-24(27)18-26(20-8-6-5-7-9-20)21-12-16-23(17-13-21)32(28,29)30/h5-17H,4,18H2,1-3H3,(H,28,29,30)/p-1.
What are the key properties of 4-(N-[2-[4-(2-methylbutan-2-yl)phenoxy]-2-oxoethyl]anilino)benzenesulfonate?
4-(N-[2-[4-(2-methylbutan-2-yl)phenoxy]-2-oxoethyl]anilino)benzenesulfonate has a molecular weight of 452.55 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[2-[4-(2-methylbutan-2-yl)phenoxy]-2-oxoethyl]anilino)benzenesulfonate is sourced from PubChem (CID 123863114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).