N-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-[ethoxy(hydroxy)methyl]-3-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-benzothiophene-5-sulfonamide

C36H35BrF3N3O5S3 — CID 175638415

About N-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-[ethoxy(hydroxy)methyl]-3-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-benzothiophene-5-sulfonamide

N-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-[ethoxy(hydroxy)methyl]-3-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-benzothiophene-5-sulfonamide (PubChem CID 175638415) has the molecular formula C36H35BrF3N3O5S3 and a molecular weight of 822.79 g/mol. Its IUPAC name is N-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-[ethoxy(hydroxy)methyl]-3-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-benzothiophene-5-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-[ethoxy(hydroxy)methyl]-3-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-benzothiophene-5-sulfonamide
• PubChem CID: 175638415
• Molecular Formula: C36H35BrF3N3O5S3
• Molecular Weight: 822.79 g/mol
• Exact Mass: 821.09
• IUPAC Name: N-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-[ethoxy(hydroxy)methyl]-3-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-benzothiophene-5-sulfonamide
• SMILES: CCOC(O)c1sc2ccc(S(=O)(=O)N(CCc3ccc(C(F)(F)F)cc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C
• InChI: InChI=1S/C36H35BrF3N3O5S3/c1-3-48-35(45)32-23(2)27-22-26(12-13-31(27)50-32)51(46,47)43(16-14-24-8-10-25(11-9-24)36(38,39)40)30-7-5-4-6-29(30)41-17-19-42(20-18-41)34(44)33-28(37)15-21-49-33/h4-13,15,21-22,35,45H,3,14,16-20H2,1-2H3
• InChIKey: SULOMVBXZSJCQM-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.79
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-[ethoxy(hydroxy)methyl]-3-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-benzothiophene-5-sulfonamide?

The IUPAC name of N-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-[ethoxy(hydroxy)methyl]-3-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-benzothiophene-5-sulfonamide (CID 175638415) is N-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-[ethoxy(hydroxy)methyl]-3-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-benzothiophene-5-sulfonamide.

What is the SMILES notation for N-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-[ethoxy(hydroxy)methyl]-3-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-benzothiophene-5-sulfonamide?

The canonical SMILES for N-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-[ethoxy(hydroxy)methyl]-3-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-benzothiophene-5-sulfonamide is CCOC(O)c1sc2ccc(S(=O)(=O)N(CCc3ccc(C(F)(F)F)cc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2c1C.

What is the InChIKey of N-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-[ethoxy(hydroxy)methyl]-3-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-benzothiophene-5-sulfonamide?

The InChIKey is SULOMVBXZSJCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35BrF3N3O5S3/c1-3-48-35(45)32-23(2)27-22-26(12-13-31(27)50-32)51(46,47)43(16-14-24-8-10-25(11-9-24)36(38,39)40)30-7-5-4-6-29(30)41-17-19-42(20-18-41)34(44)33-28(37)15-21-49-33/h4-13,15,21-22,35,45H,3,14,16-20H2,1-2H3.

What are the key properties of N-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-[ethoxy(hydroxy)methyl]-3-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-benzothiophene-5-sulfonamide?

N-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-[ethoxy(hydroxy)methyl]-3-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-benzothiophene-5-sulfonamide has a molecular weight of 822.79 g/mol, XLogP of 8.48, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-2-[ethoxy(hydroxy)methyl]-3-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-benzothiophene-5-sulfonamide is sourced from PubChem (CID 175638415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).