carbon dioxide;N-[4-[4-[4-fluoro-3-[2-(4-fluorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide

C51H56F2N6O5S2 — CID 161425817

About carbon dioxide;N-[4-[4-[4-fluoro-3-[2-(4-fluorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide

carbon dioxide;N-[4-[4-[4-fluoro-3-[2-(4-fluorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide (PubChem CID 161425817) has the molecular formula C51H56F2N6O5S2 and a molecular weight of 935.18 g/mol. Its IUPAC name is carbon dioxide;N-[4-[4-[4-fluoro-3-[2-(4-fluorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: carbon dioxide;N-[4-[4-[4-fluoro-3-[2-(4-fluorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide
• PubChem CID: 161425817
• Molecular Formula: C51H56F2N6O5S2
• Molecular Weight: 935.18 g/mol
• Exact Mass: 934.37
• IUPAC Name: carbon dioxide;N-[4-[4-[4-fluoro-3-[2-(4-fluorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide
• SMILES: Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4ccc(F)c(-c5cc(C)n(C)c5-c5ccc(F)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(O)CC1)CSc1ccccc1.O=C=O
• InChI: InChI=1S/C50H56F2N6O3S2.CO2/c1-35-31-45(18-20-49(35)53-40(34-62-44-7-5-4-6-8-44)21-24-56-25-22-43(59)23-26-56)63(60,61)54-39-13-15-41(16-14-39)57-27-29-58(30-28-57)42-17-19-48(52)46(33-42)47-32-36(2)55(3)50(47)37-9-11-38(51)12-10-37;2-1-3/h4-20,31-33,40,43,53-54,59H,21-30,34H2,1-3H3;/t40-;/m1./s1
• InChIKey: VXIPGFHRLGNYEX-YPMTVOEDSA-N
• XLogP: 9.22
• TPSA: 127.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.18
LogP ≤ 5	9.22
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'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;N-[4-[4-[4-fluoro-3-[2-(4-fluorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide?

The IUPAC name of carbon dioxide;N-[4-[4-[4-fluoro-3-[2-(4-fluorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide (CID 161425817) is carbon dioxide;N-[4-[4-[4-fluoro-3-[2-(4-fluorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide.

What is the SMILES notation for carbon dioxide;N-[4-[4-[4-fluoro-3-[2-(4-fluorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide?

The canonical SMILES for carbon dioxide;N-[4-[4-[4-fluoro-3-[2-(4-fluorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4ccc(F)c(-c5cc(C)n(C)c5-c5ccc(F)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(O)CC1)CSc1ccccc1.O=C=O.

What is the InChIKey of carbon dioxide;N-[4-[4-[4-fluoro-3-[2-(4-fluorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide?

The InChIKey is VXIPGFHRLGNYEX-YPMTVOEDSA-N. The full InChI is InChI=1S/C50H56F2N6O3S2.CO2/c1-35-31-45(18-20-49(35)53-40(34-62-44-7-5-4-6-8-44)21-24-56-25-22-43(59)23-26-56)63(60,61)54-39-13-15-41(16-14-39)57-27-29-58(30-28-57)42-17-19-48(52)46(33-42)47-32-36(2)55(3)50(47)37-9-11-38(51)12-10-37;2-1-3/h4-20,31-33,40,43,53-54,59H,21-30,34H2,1-3H3;/t40-;/m1./s1.

What are the key properties of carbon dioxide;N-[4-[4-[4-fluoro-3-[2-(4-fluorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide?

carbon dioxide;N-[4-[4-[4-fluoro-3-[2-(4-fluorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide has a molecular weight of 935.18 g/mol, XLogP of 9.22, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;N-[4-[4-[4-fluoro-3-[2-(4-fluorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide is sourced from PubChem (CID 161425817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).