4-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonic acid

C27H24N2O4S — CID 93017046

IUPAC4-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonic acid
SMILESO=C(c1ccc(S(=O)(=O)O)cc1)N1N=C2/C(=C/c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1
InChIInChI=1S/C27H24N2O4S/c30-27(21-14-16-23(17-15-21)34(31,32)33)29-26(20-10-5-2-6-11-20)24-13-7-12-22(25(24)28-29)18-19-8-3-1-4-9-19/h1-6,8-11,14-18,24,26H,7,12-13H2,(H,31,32,33)/b22-18+/t24-,26-/m1/s1
InChIKeyBVNCVADDZKIAMF-LTXCWQKFSA-N
MW472.57 g/mol
LogP5.37
Rot. Bonds4

About 4-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonic acid

4-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonic acid (PubChem CID 93017046) has the molecular formula C27H24N2O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is 4-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonic acid
PubChem CID93017046
Molecular FormulaC27H24N2O4S
Molecular Weight472.57 g/mol
Exact Mass472.15
IUPAC Name4-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonic acid
SMILESO=C(c1ccc(S(=O)(=O)O)cc1)N1N=C2/C(=C/c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1
InChIInChI=1S/C27H24N2O4S/c30-27(21-14-16-23(17-15-21)34(31,32)33)29-26(20-10-5-2-6-11-20)24-13-7-12-22(25(24)28-29)18-19-8-3-1-4-9-19/h1-6,8-11,14-18,24,26H,7,12-13H2,(H,31,32,33)/b22-18+/t24-,26-/m1/s1
InChIKeyBVNCVADDZKIAMF-LTXCWQKFSA-N
XLogP5.37
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3S,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 51982629
(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-(4-methoxyphenyl)methanone
CID 3525979
[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-chlorophenyl)methanone
CID 6512793
[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-3-nitrophenyl)methanone
CID 6147333
1-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 7290470
1-[(3S,3aS)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 7072689
[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone
CID 7428411
[(3S,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 97354529
2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-6-nitrobenzoic acid
CID 25358667
[(3S,3aS,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 93475743
[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(2,3,4,5-tetrafluorophenyl)methanone
CID 51982652
[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone
CID 6010481

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonic acid?
The IUPAC name of 4-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonic acid (CID 93017046) is 4-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonic acid?
The canonical SMILES for 4-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonic acid is O=C(c1ccc(S(=O)(=O)O)cc1)N1N=C2/C(=C/c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1.
What is the InChIKey of 4-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonic acid?
The InChIKey is BVNCVADDZKIAMF-LTXCWQKFSA-N. The full InChI is InChI=1S/C27H24N2O4S/c30-27(21-14-16-23(17-15-21)34(31,32)33)29-26(20-10-5-2-6-11-20)24-13-7-12-22(25(24)28-29)18-19-8-3-1-4-9-19/h1-6,8-11,14-18,24,26H,7,12-13H2,(H,31,32,33)/b22-18+/t24-,26-/m1/s1.
What are the key properties of 4-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonic acid?
4-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonic acid has a molecular weight of 472.57 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonic acid is sourced from PubChem (CID 93017046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).