N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluorobenzenesulfonamide

C33H28ClFN6O3S2 — CID 91559448

About N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluorobenzenesulfonamide

N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluorobenzenesulfonamide (PubChem CID 91559448) has the molecular formula C33H28ClFN6O3S2 and a molecular weight of 675.21 g/mol. Its IUPAC name is N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluorobenzenesulfonamide
• PubChem CID: 91559448
• Molecular Formula: C33H28ClFN6O3S2
• Molecular Weight: 675.21 g/mol
• Exact Mass: 674.13
• IUPAC Name: N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluorobenzenesulfonamide
• SMILES: N#Cc1ccc(Cn2cncc2CN(c2ccc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)cc2)S(=O)(=O)c2cccc(F)c2)cc1
• InChI: InChI=1S/C33H28ClFN6O3S2/c34-32-13-12-31(45-32)33(42)39-16-14-38(15-17-39)27-8-10-28(11-9-27)41(46(43,44)30-3-1-2-26(35)18-30)22-29-20-37-23-40(29)21-25-6-4-24(19-36)5-7-25/h1-13,18,20,23H,14-17,21-22H2
• InChIKey: VRFYWUATZCJRJC-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 102.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.21
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluorobenzenesulfonamide?

The IUPAC name of N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluorobenzenesulfonamide (CID 91559448) is N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluorobenzenesulfonamide.

What is the SMILES notation for N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluorobenzenesulfonamide?

The canonical SMILES for N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluorobenzenesulfonamide is N#Cc1ccc(Cn2cncc2CN(c2ccc(N3CCN(C(=O)c4ccc(Cl)s4)CC3)cc2)S(=O)(=O)c2cccc(F)c2)cc1.

What is the InChIKey of N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluorobenzenesulfonamide?

The InChIKey is VRFYWUATZCJRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClFN6O3S2/c34-32-13-12-31(45-32)33(42)39-16-14-38(15-17-39)27-8-10-28(11-9-27)41(46(43,44)30-3-1-2-26(35)18-30)22-29-20-37-23-40(29)21-25-6-4-24(19-36)5-7-25/h1-13,18,20,23H,14-17,21-22H2.

What are the key properties of N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluorobenzenesulfonamide?

N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluorobenzenesulfonamide has a molecular weight of 675.21 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]phenyl]-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 91559448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).