N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide

C27H41N5O4S — CID 59597670

About N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide

N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide (PubChem CID 59597670) has the molecular formula C27H41N5O4S and a molecular weight of 531.72 g/mol. Its IUPAC name is N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide.

Molecular Properties

• Compound Name: N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
• PubChem CID: 59597670
• Molecular Formula: C27H41N5O4S
• Molecular Weight: 531.72 g/mol
• Exact Mass: 531.29
• IUPAC Name: N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
• SMILES: COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Nc2ccc(N3CCN(CCN(C)C)CC3)cc2)c(C)c1
• InChI: InChI=1S/C27H41N5O4S/c1-21-19-25(36-6)20-22(2)27(21)37(34,35)30(5)12-11-26(33)28-23-7-9-24(10-8-23)32-17-15-31(16-18-32)14-13-29(3)4/h7-10,19-20H,11-18H2,1-6H3,(H,28,33)
• InChIKey: VPCFUMQVXCSORD-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.72
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide?

The IUPAC name of N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide (CID 59597670) is N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide.

What is the SMILES notation for N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide?

The canonical SMILES for N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide is COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Nc2ccc(N3CCN(CCN(C)C)CC3)cc2)c(C)c1.

What is the InChIKey of N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide?

The InChIKey is VPCFUMQVXCSORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O4S/c1-21-19-25(36-6)20-22(2)27(21)37(34,35)30(5)12-11-26(33)28-23-7-9-24(10-8-23)32-17-15-31(16-18-32)14-13-29(3)4/h7-10,19-20H,11-18H2,1-6H3,(H,28,33).

What are the key properties of N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide?

N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide has a molecular weight of 531.72 g/mol, XLogP of 2.64, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide is sourced from PubChem (CID 59597670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).