5-chloro-3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]thiophene-2-sulfonamide

C24H21Cl2N5O2S3 — CID 71508531

About 5-chloro-3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]thiophene-2-sulfonamide

5-chloro-3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]thiophene-2-sulfonamide (PubChem CID 71508531) has the molecular formula C24H21Cl2N5O2S3 and a molecular weight of 578.57 g/mol. Its IUPAC name is 5-chloro-3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 5-chloro-3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]thiophene-2-sulfonamide
• PubChem CID: 71508531
• Molecular Formula: C24H21Cl2N5O2S3
• Molecular Weight: 578.57 g/mol
• Exact Mass: 577.02
• IUPAC Name: 5-chloro-3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]thiophene-2-sulfonamide
• SMILES: CN(C)c1ccc(C2CC(c3cc(Cl)sc3S(N)(=O)=O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1
• InChI: InChI=1S/C24H21Cl2N5O2S3/c1-30(2)17-9-5-15(6-10-17)21-12-19(18-11-22(26)35-23(18)36(27,32)33)29-31(21)24-28-20(13-34-24)14-3-7-16(25)8-4-14/h3-11,13,21H,12H2,1-2H3,(H2,27,32,33)
• InChIKey: ZURKKZUBCSLQKP-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 91.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.57
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]thiophene-2-sulfonamide?

The IUPAC name of 5-chloro-3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]thiophene-2-sulfonamide (CID 71508531) is 5-chloro-3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]thiophene-2-sulfonamide.

What is the SMILES notation for 5-chloro-3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]thiophene-2-sulfonamide?

The canonical SMILES for 5-chloro-3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]thiophene-2-sulfonamide is CN(C)c1ccc(C2CC(c3cc(Cl)sc3S(N)(=O)=O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1.

What is the InChIKey of 5-chloro-3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]thiophene-2-sulfonamide?

The InChIKey is ZURKKZUBCSLQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N5O2S3/c1-30(2)17-9-5-15(6-10-17)21-12-19(18-11-22(26)35-23(18)36(27,32)33)29-31(21)24-28-20(13-34-24)14-3-7-16(25)8-4-14/h3-11,13,21H,12H2,1-2H3,(H2,27,32,33).

What are the key properties of 5-chloro-3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]thiophene-2-sulfonamide?

5-chloro-3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]thiophene-2-sulfonamide has a molecular weight of 578.57 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 71508531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).