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

C51H55ClF2N6O5S2 — CID 157051459

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

carbon dioxide;N-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]-4,5-difluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide (PubChem CID 157051459) has the molecular formula C51H55ClF2N6O5S2 and a molecular weight of 969.62 g/mol. Its IUPAC name is carbon dioxide;N-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]-4,5-difluorophenyl]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-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]-4,5-difluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide
• PubChem CID: 157051459
• Molecular Formula: C51H55ClF2N6O5S2
• Molecular Weight: 969.62 g/mol
• Exact Mass: 968.33
• IUPAC Name: carbon dioxide;N-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]-4,5-difluorophenyl]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(c4cc(F)c(F)c(-c5cc(C)n(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(O)CC1)CSc1ccccc1.O=C=O
• InChI: InChI=1S/C50H55ClF2N6O3S2.CO2/c1-34-29-44(17-18-48(34)54-39(33-63-43-7-5-4-6-8-43)19-22-57-23-20-42(60)21-24-57)64(61,62)55-38-13-15-40(16-14-38)58-25-27-59(28-26-58)41-31-45(49(53)47(52)32-41)46-30-35(2)56(3)50(46)36-9-11-37(51)12-10-36;2-1-3/h4-18,29-32,39,42,54-55,60H,19-28,33H2,1-3H3;/t39-;/m1./s1
• InChIKey: AAGIMZWYIGWITA-DRRLCDGFSA-N
• XLogP: 9.87
• TPSA: 127.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.62
LogP ≤ 5	9.87
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-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]-4,5-difluorophenyl]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-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]-4,5-difluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide (CID 157051459) is carbon dioxide;N-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]-4,5-difluorophenyl]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-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]-4,5-difluorophenyl]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-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]-4,5-difluorophenyl]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(c4cc(F)c(F)c(-c5cc(C)n(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(O)CC1)CSc1ccccc1.O=C=O.

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

The InChIKey is AAGIMZWYIGWITA-DRRLCDGFSA-N. The full InChI is InChI=1S/C50H55ClF2N6O3S2.CO2/c1-34-29-44(17-18-48(34)54-39(33-63-43-7-5-4-6-8-43)19-22-57-23-20-42(60)21-24-57)64(61,62)55-38-13-15-40(16-14-38)58-25-27-59(28-26-58)41-31-45(49(53)47(52)32-41)46-30-35(2)56(3)50(46)36-9-11-37(51)12-10-36;2-1-3/h4-18,29-32,39,42,54-55,60H,19-28,33H2,1-3H3;/t39-;/m1./s1.

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

carbon dioxide;N-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]-4,5-difluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide has a molecular weight of 969.62 g/mol, XLogP of 9.87, 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-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]-4,5-difluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide is sourced from PubChem (CID 157051459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).