(E)-3-[4-[[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]sulfonyl]phenyl]prop-2-enoic acid

C27H24N2O5S — CID 5472424

IUPAC(E)-3-[4-[[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]sulfonyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(C2C3CCc4ccccc4C3=NN2S(=O)(=O)c2ccc(/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C27H24N2O5S/c1-34-21-12-9-20(10-13-21)27-24-16-11-19-4-2-3-5-23(19)26(24)28-29(27)35(32,33)22-14-6-18(7-15-22)8-17-25(30)31/h2-10,12-15,17,24,27H,11,16H2,1H3,(H,30,31)/b17-8+
InChIKeyPRPUBBKCAZURSJ-CAOOACKPSA-N
MW488.57 g/mol
LogP4.51
Rot. Bonds6

About (E)-3-[4-[[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]sulfonyl]phenyl]prop-2-enoic acid

(E)-3-[4-[[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]sulfonyl]phenyl]prop-2-enoic acid (PubChem CID 5472424) has the molecular formula C27H24N2O5S and a molecular weight of 488.57 g/mol. Its IUPAC name is (E)-3-[4-[[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]sulfonyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]sulfonyl]phenyl]prop-2-enoic acid
PubChem CID5472424
Molecular FormulaC27H24N2O5S
Molecular Weight488.57 g/mol
Exact Mass488.14
IUPAC Name(E)-3-[4-[[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]sulfonyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(C2C3CCc4ccccc4C3=NN2S(=O)(=O)c2ccc(/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C27H24N2O5S/c1-34-21-12-9-20(10-13-21)27-24-16-11-19-4-2-3-5-23(19)26(24)28-29(27)35(32,33)22-14-6-18(7-15-22)8-17-25(30)31/h2-10,12-15,17,24,27H,11,16H2,1H3,(H,30,31)/b17-8+
InChIKeyPRPUBBKCAZURSJ-CAOOACKPSA-N
XLogP4.51
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.51
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-[[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]sulfonyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]sulfonyl]phenyl]prop-2-enoic acid (CID 5472424) is (E)-3-[4-[[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]sulfonyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]sulfonyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]sulfonyl]phenyl]prop-2-enoic acid is COc1ccc(C2C3CCc4ccccc4C3=NN2S(=O)(=O)c2ccc(/C=C/C(=O)O)cc2)cc1.
What is the InChIKey of (E)-3-[4-[[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]sulfonyl]phenyl]prop-2-enoic acid?
The InChIKey is PRPUBBKCAZURSJ-CAOOACKPSA-N. The full InChI is InChI=1S/C27H24N2O5S/c1-34-21-12-9-20(10-13-21)27-24-16-11-19-4-2-3-5-23(19)26(24)28-29(27)35(32,33)22-14-6-18(7-15-22)8-17-25(30)31/h2-10,12-15,17,24,27H,11,16H2,1H3,(H,30,31)/b17-8+.
What are the key properties of (E)-3-[4-[[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]sulfonyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]sulfonyl]phenyl]prop-2-enoic acid has a molecular weight of 488.57 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]sulfonyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 5472424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).