N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;molecular hydrogen

C29H38ClN5O3S — CID 158870377

About N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;molecular hydrogen

N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;molecular hydrogen (PubChem CID 158870377) has the molecular formula C29H38ClN5O3S and a molecular weight of 572.18 g/mol. Its IUPAC name is N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;molecular hydrogen
• PubChem CID: 158870377
• Molecular Formula: C29H38ClN5O3S
• Molecular Weight: 572.18 g/mol
• Exact Mass: 571.24
• IUPAC Name: N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;molecular hydrogen
• SMILES: CN(C)c1ccc(CN[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3NS(C)(=O)=O)CC2)cc1.[H][H]
• InChI: InChI=1S/C29H36ClN5O3S.H2/c1-33(2)25-14-10-23(11-15-25)21-31-27(20-22-8-12-24(30)13-9-22)29(36)35-18-16-34(17-19-35)28-7-5-4-6-26(28)32-39(3,37)38;/h4-15,27,31-32H,16-21H2,1-3H3;1H/t27-;/m1./s1
• InChIKey: JBTNBSMVYXNHMR-HZPIKELBSA-N
• XLogP: 4.07
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.18
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;molecular hydrogen?

The IUPAC name of N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;molecular hydrogen (CID 158870377) is N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;molecular hydrogen.

What is the SMILES notation for N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;molecular hydrogen?

The canonical SMILES for N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;molecular hydrogen is CN(C)c1ccc(CN[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3NS(C)(=O)=O)CC2)cc1.[H][H].

What is the InChIKey of N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;molecular hydrogen?

The InChIKey is JBTNBSMVYXNHMR-HZPIKELBSA-N. The full InChI is InChI=1S/C29H36ClN5O3S.H2/c1-33(2)25-14-10-23(11-15-25)21-31-27(20-22-8-12-24(30)13-9-22)29(36)35-18-16-34(17-19-35)28-7-5-4-6-26(28)32-39(3,37)38;/h4-15,27,31-32H,16-21H2,1-3H3;1H/t27-;/m1./s1.

What are the key properties of N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;molecular hydrogen?

N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;molecular hydrogen has a molecular weight of 572.18 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(2R)-3-(4-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylamino]propanoyl]piperazin-1-yl]phenyl]methanesulfonamide;molecular hydrogen is sourced from PubChem (CID 158870377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).