N,N-dimethyl-3-[4-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide

C29H34N4O3S3 — CID 4700673

About N,N-dimethyl-3-[4-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide

N,N-dimethyl-3-[4-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide (PubChem CID 4700673) has the molecular formula C29H34N4O3S3 and a molecular weight of 582.82 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N,N-dimethyl-3-[4-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide
• PubChem CID: 4700673
• Molecular Formula: C29H34N4O3S3
• Molecular Weight: 582.82 g/mol
• Exact Mass: 582.18
• IUPAC Name: N,N-dimethyl-3-[4-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide
• SMILES: CCCCCCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N(C)C)c2)SC1=S
• InChI: InChI=1S/C29H34N4O3S3/c1-4-5-6-7-8-12-18-32-28(34)26(38-29(32)37)20-23-21-33(24-15-10-9-11-16-24)30-27(23)22-14-13-17-25(19-22)39(35,36)31(2)3/h9-11,13-17,19-21H,4-8,12,18H2,1-3H3
• InChIKey: FXJWLSRUKQBPCS-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 75.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.82
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[4-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide?

The IUPAC name of N,N-dimethyl-3-[4-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide (CID 4700673) is N,N-dimethyl-3-[4-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide.

What is the SMILES notation for N,N-dimethyl-3-[4-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide?

The canonical SMILES for N,N-dimethyl-3-[4-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide is CCCCCCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N(C)C)c2)SC1=S.

What is the InChIKey of N,N-dimethyl-3-[4-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide?

The InChIKey is FXJWLSRUKQBPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3S3/c1-4-5-6-7-8-12-18-32-28(34)26(38-29(32)37)20-23-21-33(24-15-10-9-11-16-24)30-27(23)22-14-13-17-25(19-22)39(35,36)31(2)3/h9-11,13-17,19-21H,4-8,12,18H2,1-3H3.

What are the key properties of N,N-dimethyl-3-[4-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide?

N,N-dimethyl-3-[4-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide has a molecular weight of 582.82 g/mol, XLogP of 6.35, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-3-[4-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 4700673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).