N-(4-chlorophenyl)-3-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonamide

C29H24ClN3O3S3 — CID 45032175

About N-(4-chlorophenyl)-3-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonamide

N-(4-chlorophenyl)-3-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonamide (PubChem CID 45032175) has the molecular formula C29H24ClN3O3S3 and a molecular weight of 594.18 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-3-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonamide
• PubChem CID: 45032175
• Molecular Formula: C29H24ClN3O3S3
• Molecular Weight: 594.18 g/mol
• Exact Mass: 593.07
• IUPAC Name: N-(4-chlorophenyl)-3-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonamide
• SMILES: O=C(c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)N1N=C2/C(=C\c3cccs3)CCCC2C1c1cccs1
• InChI: InChI=1S/C29H24ClN3O3S3/c30-21-11-13-22(14-12-21)32-39(35,36)24-8-1-6-20(18-24)29(34)33-28(26-10-4-16-38-26)25-9-2-5-19(27(25)31-33)17-23-7-3-15-37-23/h1,3-4,6-8,10-18,25,28,32H,2,5,9H2/b19-17-
• InChIKey: GEMINHBMZQMDAU-ZPHPHTNESA-N
• XLogP: 7.70
• TPSA: 78.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.18
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonamide?

The IUPAC name of 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) is N-(4-chlorophenyl)-3-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonamide.

What is the SMILES notation for N-(4-chlorophenyl)-3-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonamide?

The canonical SMILES for N-(4-chlorophenyl)-3-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonamide is O=C(c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)N1N=C2/C(=C\c3cccs3)CCCC2C1c1cccs1.

What is the InChIKey of N-(4-chlorophenyl)-3-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonamide?

The InChIKey is GEMINHBMZQMDAU-ZPHPHTNESA-N. The full InChI is InChI=1S/C29H24ClN3O3S3/c30-21-11-13-22(14-12-21)32-39(35,36)24-8-1-6-20(18-24)29(34)33-28(26-10-4-16-38-26)25-9-2-5-19(27(25)31-33)17-23-7-3-15-37-23/h1,3-4,6-8,10-18,25,28,32H,2,5,9H2/b19-17-.

What are the key properties of N-(4-chlorophenyl)-3-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonamide?

N-(4-chlorophenyl)-3-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonamide has a molecular weight of 594.18 g/mol, XLogP of 7.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-3-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonamide is sourced from PubChem (CID 45032175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).