N-[3-chloro-4-[2-methyl-4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C26H29ClN4O4S — CID 77385473

About N-[3-chloro-4-[2-methyl-4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[3-chloro-4-[2-methyl-4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 77385473) has the molecular formula C26H29ClN4O4S and a molecular weight of 529.06 g/mol. Its IUPAC name is N-[3-chloro-4-[2-methyl-4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[2-methyl-4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• PubChem CID: 77385473
• Molecular Formula: C26H29ClN4O4S
• Molecular Weight: 529.06 g/mol
• Exact Mass: 528.16
• IUPAC Name: N-[3-chloro-4-[2-methyl-4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• SMILES: CC1CN(CC2CCOC2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1Cl
• InChI: InChI=1S/C26H29ClN4O4S/c1-18-15-30(16-19-9-13-35-17-19)11-12-31(18)26(32)22-8-7-21(14-23(22)27)29-36(33,34)24-6-2-4-20-5-3-10-28-25(20)24/h2-8,10,14,18-19,29H,9,11-13,15-17H2,1H3
• InChIKey: XPGCXBXEYXVABG-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.06
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[2-methyl-4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The IUPAC name of N-[3-chloro-4-[2-methyl-4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 77385473) is N-[3-chloro-4-[2-methyl-4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[3-chloro-4-[2-methyl-4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[3-chloro-4-[2-methyl-4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is CC1CN(CC2CCOC2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1Cl.

What is the InChIKey of N-[3-chloro-4-[2-methyl-4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The InChIKey is XPGCXBXEYXVABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4S/c1-18-15-30(16-19-9-13-35-17-19)11-12-31(18)26(32)22-8-7-21(14-23(22)27)29-36(33,34)24-6-2-4-20-5-3-10-28-25(20)24/h2-8,10,14,18-19,29H,9,11-13,15-17H2,1H3.

What are the key properties of N-[3-chloro-4-[2-methyl-4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

N-[3-chloro-4-[2-methyl-4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 529.06 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[2-methyl-4-(oxolan-3-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 77385473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).