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

C37H38ClN5O3S — CID 92853115

IUPAC3-[(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
SMILESCN(C)c1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2cccc(S(=O)(=O)Nc4ccc(Cl)cc4)c2)[C@@H]3c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C37H38ClN5O3S/c1-41(2)31-19-11-25(12-20-31)23-27-7-6-10-34-35(27)39-43(36(34)26-13-21-32(22-14-26)42(3)4)37(44)28-8-5-9-33(24-28)47(45,46)40-30-17-15-29(38)16-18-30/h5,8-9,11-24,34,36,40H,6-7,10H2,1-4H3/b27-23+/t34-,36-/m1/s1
InChIKeyQVTDIRLIHNBIHW-QJNTYGNZSA-N
MW668.26 g/mol
LogP7.71
Rot. Bonds8

About 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

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 (PubChem CID 92853115) has the molecular formula C37H38ClN5O3S and a molecular weight of 668.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID92853115
Molecular FormulaC37H38ClN5O3S
Molecular Weight668.26 g/mol
Exact Mass667.24
IUPAC Name3-[(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
SMILESCN(C)c1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2cccc(S(=O)(=O)Nc4ccc(Cl)cc4)c2)[C@@H]3c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C37H38ClN5O3S/c1-41(2)31-19-11-25(12-20-31)23-27-7-6-10-34-35(27)39-43(36(34)26-13-21-32(22-14-26)42(3)4)37(44)28-8-5-9-33(24-28)47(45,46)40-30-17-15-29(38)16-18-30/h5,8-9,11-24,34,36,40H,6-7,10H2,1-4H3/b27-23+/t34-,36-/m1/s1
InChIKeyQVTDIRLIHNBIHW-QJNTYGNZSA-N
XLogP7.71
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.26
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3R,3aS,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide
CID 99668929
N-(4-chlorophenyl)-3-[(7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonamide
CID 6031282
N-(4-chlorophenyl)-3-[(7Z)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonamide
CID 6156085
N-(4-chlorophenyl)-3-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonamide
CID 45032175
3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 4087461
(3-chlorophenyl)-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
CID 6526556
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
[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-chlorophenyl)methanone
CID 6512793
[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone
CID 6010481
(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carboxamide
CID 46859161
[(3R,3aR,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone
CID 26857242
[(3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone
CID 26857241

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)c1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2cccc(S(=O)(=O)Nc4ccc(Cl)cc4)c2)[C@@H]3c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is QVTDIRLIHNBIHW-QJNTYGNZSA-N. The full InChI is InChI=1S/C37H38ClN5O3S/c1-41(2)31-19-11-25(12-20-31)23-27-7-6-10-34-35(27)39-43(36(34)26-13-21-32(22-14-26)42(3)4)37(44)28-8-5-9-33(24-28)47(45,46)40-30-17-15-29(38)16-18-30/h5,8-9,11-24,34,36,40H,6-7,10H2,1-4H3/b27-23+/t34-,36-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 668.26 g/mol, XLogP of 7.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92853115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).