N-[4-[(2R)-4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C29H30N4O5S — CID 174842433

About N-[4-[(2R)-4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[(2R)-4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 174842433) has the molecular formula C29H30N4O5S and a molecular weight of 546.65 g/mol. Its IUPAC name is N-[4-[(2R)-4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[(2R)-4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• PubChem CID: 174842433
• Molecular Formula: C29H30N4O5S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.19
• IUPAC Name: N-[4-[(2R)-4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• SMILES: COc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)[C@H](C)C2)cc1OC
• InChI: InChI=1S/C29H30N4O5S/c1-20-19-32(24-13-14-25(37-2)26(18-24)38-3)16-17-33(20)29(34)22-9-11-23(12-10-22)31-39(35,36)27-8-4-6-21-7-5-15-30-28(21)27/h4-15,18,20,31H,16-17,19H2,1-3H3/t20-/m1/s1
• InChIKey: ANVSTCKYSDSAPV-HXUWFJFHSA-N
• XLogP: 4.40
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The IUPAC name of N-[4-[(2R)-4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 174842433) is N-[4-[(2R)-4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[4-[(2R)-4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[4-[(2R)-4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is COc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)[C@H](C)C2)cc1OC.

What is the InChIKey of N-[4-[(2R)-4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The InChIKey is ANVSTCKYSDSAPV-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H30N4O5S/c1-20-19-32(24-13-14-25(37-2)26(18-24)38-3)16-17-33(20)29(34)22-9-11-23(12-10-22)31-39(35,36)27-8-4-6-21-7-5-15-30-28(21)27/h4-15,18,20,31H,16-17,19H2,1-3H3/t20-/m1/s1.

What are the key properties of N-[4-[(2R)-4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

N-[4-[(2R)-4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 546.65 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R)-4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 174842433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).