4-[(3S,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-propan-2-ylbenzenesulfonamide

C30H31N3O3S — CID 51982629

IUPAC4-[(3S,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(C(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)cc1
InChIInChI=1S/C30H31N3O3S/c1-21(2)32-37(35,36)26-18-16-24(17-19-26)30(34)33-29(23-12-7-4-8-13-23)27-15-9-14-25(28(27)31-33)20-22-10-5-3-6-11-22/h3-8,10-13,16-21,27,29,32H,9,14-15H2,1-2H3/b25-20-/t27-,29+/m0/s1
InChIKeyUGLKXQPAMIIDJC-QQEMNRQMSA-N
MW513.66 g/mol
LogP5.81
Rot. Bonds6

About 4-[(3S,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-propan-2-ylbenzenesulfonamide

4-[(3S,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 51982629) has the molecular formula C30H31N3O3S and a molecular weight of 513.66 g/mol. Its IUPAC name is 4-[(3S,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(3S,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-propan-2-ylbenzenesulfonamide
PubChem CID51982629
Molecular FormulaC30H31N3O3S
Molecular Weight513.66 g/mol
Exact Mass513.21
IUPAC Name4-[(3S,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(C(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)cc1
InChIInChI=1S/C30H31N3O3S/c1-21(2)32-37(35,36)26-18-16-24(17-19-26)30(34)33-29(23-12-7-4-8-13-23)27-15-9-14-25(28(27)31-33)20-22-10-5-3-6-11-22/h3-8,10-13,16-21,27,29,32H,9,14-15H2,1-2H3/b25-20-/t27-,29+/m0/s1
InChIKeyUGLKXQPAMIIDJC-QQEMNRQMSA-N
XLogP5.81
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonic acid
CID 93017046
[(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
[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone
CID 6010481
[(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
(7Z)-7-benzylidene-N-(3,4-dichlorophenyl)-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide
CID 6260537
[(3R,3aS,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone
CID 35215947
2-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid
CID 6219392
2-[(3R,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzoic acid
CID 25358642
1-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 100837488
3-[(3S,3aS,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide
CID 92853115
N-(4-chlorophenyl)-3-[(7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonamide
CID 6031282

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-[(3S,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-propan-2-ylbenzenesulfonamide (CID 51982629) is 4-[(3S,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(3S,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[(3S,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1ccc(C(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)cc1.
What is the InChIKey of 4-[(3S,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is UGLKXQPAMIIDJC-QQEMNRQMSA-N. The full InChI is InChI=1S/C30H31N3O3S/c1-21(2)32-37(35,36)26-18-16-24(17-19-26)30(34)33-29(23-12-7-4-8-13-23)27-15-9-14-25(28(27)31-33)20-22-10-5-3-6-11-22/h3-8,10-13,16-21,27,29,32H,9,14-15H2,1-2H3/b25-20-/t27-,29+/m0/s1.
What are the key properties of 4-[(3S,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-propan-2-ylbenzenesulfonamide?
4-[(3S,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 513.66 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 51982629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).