N-[4-[4-[3-[5-(4-chlorophenyl)-3-(4-hydroxypiperidine-1-carbonyl)-1-methyl-2-(trifluoromethyl)-2,3-dihydropyrrol-4-yl]phenyl]piperazin-1-yl]phenyl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide

C48H49ClF3N7O6S2 — CID 135266358

About N-[4-[4-[3-[5-(4-chlorophenyl)-3-(4-hydroxypiperidine-1-carbonyl)-1-methyl-2-(trifluoromethyl)-2,3-dihydropyrrol-4-yl]phenyl]piperazin-1-yl]phenyl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide

N-[4-[4-[3-[5-(4-chlorophenyl)-3-(4-hydroxypiperidine-1-carbonyl)-1-methyl-2-(trifluoromethyl)-2,3-dihydropyrrol-4-yl]phenyl]piperazin-1-yl]phenyl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide (PubChem CID 135266358) has the molecular formula C48H49ClF3N7O6S2 and a molecular weight of 976.54 g/mol. Its IUPAC name is N-[4-[4-[3-[5-(4-chlorophenyl)-3-(4-hydroxypiperidine-1-carbonyl)-1-methyl-2-(trifluoromethyl)-2,3-dihydropyrrol-4-yl]phenyl]piperazin-1-yl]phenyl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-[3-[5-(4-chlorophenyl)-3-(4-hydroxypiperidine-1-carbonyl)-1-methyl-2-(trifluoromethyl)-2,3-dihydropyrrol-4-yl]phenyl]piperazin-1-yl]phenyl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide
• PubChem CID: 135266358
• Molecular Formula: C48H49ClF3N7O6S2
• Molecular Weight: 976.54 g/mol
• Exact Mass: 975.28
• IUPAC Name: N-[4-[4-[3-[5-(4-chlorophenyl)-3-(4-hydroxypiperidine-1-carbonyl)-1-methyl-2-(trifluoromethyl)-2,3-dihydropyrrol-4-yl]phenyl]piperazin-1-yl]phenyl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide
• SMILES: CN1C(c2ccc(Cl)cc2)=C(c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(NCCSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)C(C(=O)N2CCC(O)CC2)C1C(F)(F)F
• InChI: InChI=1S/C48H49ClF3N7O6S2/c1-55-45(32-10-12-34(49)13-11-32)43(44(46(55)48(50,51)52)47(61)58-23-20-38(60)21-24-58)33-6-5-7-37(30-33)57-27-25-56(26-28-57)36-16-14-35(15-17-36)54-67(64,65)40-18-19-41(42(31-40)59(62)63)53-22-29-66-39-8-3-2-4-9-39/h2-19,30-31,38,44,46,53-54,60H,20-29H2,1H3
• InChIKey: LJKDDEOFRHJEDK-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 151.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.54
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-[5-(4-chlorophenyl)-3-(4-hydroxypiperidine-1-carbonyl)-1-methyl-2-(trifluoromethyl)-2,3-dihydropyrrol-4-yl]phenyl]piperazin-1-yl]phenyl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide?

The IUPAC name of N-[4-[4-[3-[5-(4-chlorophenyl)-3-(4-hydroxypiperidine-1-carbonyl)-1-methyl-2-(trifluoromethyl)-2,3-dihydropyrrol-4-yl]phenyl]piperazin-1-yl]phenyl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide (CID 135266358) is N-[4-[4-[3-[5-(4-chlorophenyl)-3-(4-hydroxypiperidine-1-carbonyl)-1-methyl-2-(trifluoromethyl)-2,3-dihydropyrrol-4-yl]phenyl]piperazin-1-yl]phenyl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide.

What is the SMILES notation for N-[4-[4-[3-[5-(4-chlorophenyl)-3-(4-hydroxypiperidine-1-carbonyl)-1-methyl-2-(trifluoromethyl)-2,3-dihydropyrrol-4-yl]phenyl]piperazin-1-yl]phenyl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide?

The canonical SMILES for N-[4-[4-[3-[5-(4-chlorophenyl)-3-(4-hydroxypiperidine-1-carbonyl)-1-methyl-2-(trifluoromethyl)-2,3-dihydropyrrol-4-yl]phenyl]piperazin-1-yl]phenyl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide is CN1C(c2ccc(Cl)cc2)=C(c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(NCCSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)C(C(=O)N2CCC(O)CC2)C1C(F)(F)F.

What is the InChIKey of N-[4-[4-[3-[5-(4-chlorophenyl)-3-(4-hydroxypiperidine-1-carbonyl)-1-methyl-2-(trifluoromethyl)-2,3-dihydropyrrol-4-yl]phenyl]piperazin-1-yl]phenyl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide?

The InChIKey is LJKDDEOFRHJEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49ClF3N7O6S2/c1-55-45(32-10-12-34(49)13-11-32)43(44(46(55)48(50,51)52)47(61)58-23-20-38(60)21-24-58)33-6-5-7-37(30-33)57-27-25-56(26-28-57)36-16-14-35(15-17-36)54-67(64,65)40-18-19-41(42(31-40)59(62)63)53-22-29-66-39-8-3-2-4-9-39/h2-19,30-31,38,44,46,53-54,60H,20-29H2,1H3.

What are the key properties of N-[4-[4-[3-[5-(4-chlorophenyl)-3-(4-hydroxypiperidine-1-carbonyl)-1-methyl-2-(trifluoromethyl)-2,3-dihydropyrrol-4-yl]phenyl]piperazin-1-yl]phenyl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide?

N-[4-[4-[3-[5-(4-chlorophenyl)-3-(4-hydroxypiperidine-1-carbonyl)-1-methyl-2-(trifluoromethyl)-2,3-dihydropyrrol-4-yl]phenyl]piperazin-1-yl]phenyl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide has a molecular weight of 976.54 g/mol, XLogP of 8.92, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[3-[5-(4-chlorophenyl)-3-(4-hydroxypiperidine-1-carbonyl)-1-methyl-2-(trifluoromethyl)-2,3-dihydropyrrol-4-yl]phenyl]piperazin-1-yl]phenyl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide is sourced from PubChem (CID 135266358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).