(E)-3-[6-[[3-(benzenesulfonamido)phenyl]sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid

C36H40N2O6S2 — CID 14977948

IUPAC(E)-3-[6-[[3-(benzenesulfonamido)phenyl]sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid
SMILESCOc1ccc(CCCCCCCCOc2ccc(CSc3cccc(NS(=O)(=O)c4ccccc4)c3)nc2/C=C/C(=O)O)cc1
InChIInChI=1S/C36H40N2O6S2/c1-43-31-20-17-28(18-21-31)12-7-4-2-3-5-10-25-44-35-23-19-30(37-34(35)22-24-36(39)40)27-45-32-14-11-13-29(26-32)38-46(41,42)33-15-8-6-9-16-33/h6,8-9,11,13-24,26,38H,2-5,7,10,12,25,27H2,1H3,(H,39,40)/b24-22+
InChIKeyRBPUZTZVWZKYTO-ZNTNEXAZSA-N
MW660.86 g/mol
LogP8.24
Rot. Bonds19

About (E)-3-[6-[[3-(benzenesulfonamido)phenyl]sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid

(E)-3-[6-[[3-(benzenesulfonamido)phenyl]sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid (PubChem CID 14977948) has the molecular formula C36H40N2O6S2 and a molecular weight of 660.86 g/mol. Its IUPAC name is (E)-3-[6-[[3-(benzenesulfonamido)phenyl]sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[[3-(benzenesulfonamido)phenyl]sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid
PubChem CID14977948
Molecular FormulaC36H40N2O6S2
Molecular Weight660.86 g/mol
Exact Mass660.23
IUPAC Name(E)-3-[6-[[3-(benzenesulfonamido)phenyl]sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid
SMILESCOc1ccc(CCCCCCCCOc2ccc(CSc3cccc(NS(=O)(=O)c4ccccc4)c3)nc2/C=C/C(=O)O)cc1
InChIInChI=1S/C36H40N2O6S2/c1-43-31-20-17-28(18-21-31)12-7-4-2-3-5-10-25-44-35-23-19-30(37-34(35)22-24-36(39)40)27-45-32-14-11-13-29(26-32)38-46(41,42)33-15-8-6-9-16-33/h6,8-9,11,13-24,26,38H,2-5,7,10,12,25,27H2,1H3,(H,39,40)/b24-22+
InChIKeyRBPUZTZVWZKYTO-ZNTNEXAZSA-N
XLogP8.24
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.86
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[[3-(benzenesulfonamido)phenyl]sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[[3-(benzenesulfonamido)phenyl]sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid (CID 14977948) is (E)-3-[6-[[3-(benzenesulfonamido)phenyl]sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[[3-(benzenesulfonamido)phenyl]sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[[3-(benzenesulfonamido)phenyl]sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid is COc1ccc(CCCCCCCCOc2ccc(CSc3cccc(NS(=O)(=O)c4ccccc4)c3)nc2/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[6-[[3-(benzenesulfonamido)phenyl]sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is RBPUZTZVWZKYTO-ZNTNEXAZSA-N. The full InChI is InChI=1S/C36H40N2O6S2/c1-43-31-20-17-28(18-21-31)12-7-4-2-3-5-10-25-44-35-23-19-30(37-34(35)22-24-36(39)40)27-45-32-14-11-13-29(26-32)38-46(41,42)33-15-8-6-9-16-33/h6,8-9,11,13-24,26,38H,2-5,7,10,12,25,27H2,1H3,(H,39,40)/b24-22+.
What are the key properties of (E)-3-[6-[[3-(benzenesulfonamido)phenyl]sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[[3-(benzenesulfonamido)phenyl]sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 660.86 g/mol, XLogP of 8.24, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[[3-(benzenesulfonamido)phenyl]sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 14977948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).