(E)-3-[4-[[4,5-dimethyl-2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid

C28H32N2O5S — CID 23106360

IUPAC(E)-3-[4-[[4,5-dimethyl-2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid
SMILESCc1cc(OCc2ccc(/C=C/C(=O)O)cc2C)c(N(CC(C)C)S(=O)(=O)c2cccnc2)cc1C
InChIInChI=1S/C28H32N2O5S/c1-19(2)17-30(36(33,34)25-7-6-12-29-16-25)26-14-20(3)21(4)15-27(26)35-18-24-10-8-23(13-22(24)5)9-11-28(31)32/h6-16,19H,17-18H2,1-5H3,(H,31,32)/b11-9+
InChIKeyILTMQNRYNXMLNS-PKNBQFBNSA-N
MW508.64 g/mol
LogP5.53
Rot. Bonds10

About (E)-3-[4-[[4,5-dimethyl-2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid

(E)-3-[4-[[4,5-dimethyl-2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid (PubChem CID 23106360) has the molecular formula C28H32N2O5S and a molecular weight of 508.64 g/mol. Its IUPAC name is (E)-3-[4-[[4,5-dimethyl-2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[4,5-dimethyl-2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid
PubChem CID23106360
Molecular FormulaC28H32N2O5S
Molecular Weight508.64 g/mol
Exact Mass508.20
IUPAC Name(E)-3-[4-[[4,5-dimethyl-2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid
SMILESCc1cc(OCc2ccc(/C=C/C(=O)O)cc2C)c(N(CC(C)C)S(=O)(=O)c2cccnc2)cc1C
InChIInChI=1S/C28H32N2O5S/c1-19(2)17-30(36(33,34)25-7-6-12-29-16-25)26-14-20(3)21(4)15-27(26)35-18-24-10-8-23(13-22(24)5)9-11-28(31)32/h6-16,19H,17-18H2,1-5H3,(H,31,32)/b11-9+
InChIKeyILTMQNRYNXMLNS-PKNBQFBNSA-N
XLogP5.53
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E)-3-[4-[[4,5-dimethyl-2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[4,5-dimethyl-2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid (CID 23106360) is (E)-3-[4-[[4,5-dimethyl-2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[4,5-dimethyl-2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[4,5-dimethyl-2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid is Cc1cc(OCc2ccc(/C=C/C(=O)O)cc2C)c(N(CC(C)C)S(=O)(=O)c2cccnc2)cc1C.
What is the InChIKey of (E)-3-[4-[[4,5-dimethyl-2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid?
The InChIKey is ILTMQNRYNXMLNS-PKNBQFBNSA-N. The full InChI is InChI=1S/C28H32N2O5S/c1-19(2)17-30(36(33,34)25-7-6-12-29-16-25)26-14-20(3)21(4)15-27(26)35-18-24-10-8-23(13-22(24)5)9-11-28(31)32/h6-16,19H,17-18H2,1-5H3,(H,31,32)/b11-9+.
What are the key properties of (E)-3-[4-[[4,5-dimethyl-2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid?
(E)-3-[4-[[4,5-dimethyl-2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid has a molecular weight of 508.64 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[4,5-dimethyl-2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 23106360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).