carbon dioxide;N-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide

C49H52ClN7O7S2 — CID 159230001

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

carbon dioxide;N-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide (PubChem CID 159230001) has the molecular formula C49H52ClN7O7S2 and a molecular weight of 950.58 g/mol. Its IUPAC name is carbon dioxide;N-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: carbon dioxide;N-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
• PubChem CID: 159230001
• Molecular Formula: C49H52ClN7O7S2
• Molecular Weight: 950.58 g/mol
• Exact Mass: 949.31
• IUPAC Name: carbon dioxide;N-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
• SMILES: Cc1cc(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CC(C)(O)C6)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C.O=C=O
• InChI: InChI=1S/C48H52ClN7O5S2.CO2/c1-34-28-44(47(52(34)3)35-12-14-37(49)15-13-35)36-8-7-9-41(29-36)55-26-24-54(25-27-55)40-18-16-38(17-19-40)51-63(60,61)43-20-21-45(46(30-43)56(58)59)50-39(22-23-53-32-48(2,57)33-53)31-62-42-10-5-4-6-11-42;2-1-3/h4-21,28-30,39,50-51,57H,22-27,31-33H2,1-3H3;/t39-;/m1./s1
• InChIKey: KSTXBTDPAHXXIS-DRRLCDGFSA-N
• XLogP: 8.80
• TPSA: 170.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.58
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

The IUPAC name of carbon dioxide;N-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide (CID 159230001) is carbon dioxide;N-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide.

What is the SMILES notation for carbon dioxide;N-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

The canonical SMILES for carbon dioxide;N-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide is Cc1cc(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CC(C)(O)C6)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C.O=C=O.

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

The InChIKey is KSTXBTDPAHXXIS-DRRLCDGFSA-N. The full InChI is InChI=1S/C48H52ClN7O5S2.CO2/c1-34-28-44(47(52(34)3)35-12-14-37(49)15-13-35)36-8-7-9-41(29-36)55-26-24-54(25-27-55)40-18-16-38(17-19-40)51-63(60,61)43-20-21-45(46(30-43)56(58)59)50-39(22-23-53-32-48(2,57)33-53)31-62-42-10-5-4-6-11-42;2-1-3/h4-21,28-30,39,50-51,57H,22-27,31-33H2,1-3H3;/t39-;/m1./s1.

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

carbon dioxide;N-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 950.58 g/mol, XLogP of 8.80, 16 rotatable bonds, 3 hydrogen bond donors, and 13 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]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(3-hydroxy-3-methylazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 159230001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).