N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(diethylsulfamoyl)-1-methyl-4-oxoquinoline-3-carboxamide

C27H34ClN5O4S — CID 46255088

About N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(diethylsulfamoyl)-1-methyl-4-oxoquinoline-3-carboxamide

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(diethylsulfamoyl)-1-methyl-4-oxoquinoline-3-carboxamide (PubChem CID 46255088) has the molecular formula C27H34ClN5O4S and a molecular weight of 560.12 g/mol. Its IUPAC name is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(diethylsulfamoyl)-1-methyl-4-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(diethylsulfamoyl)-1-methyl-4-oxoquinoline-3-carboxamide
• PubChem CID: 46255088
• Molecular Formula: C27H34ClN5O4S
• Molecular Weight: 560.12 g/mol
• Exact Mass: 559.20
• IUPAC Name: N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(diethylsulfamoyl)-1-methyl-4-oxoquinoline-3-carboxamide
• SMILES: CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCN1CCN(c3cccc(Cl)c3)CC1)cn2C
• InChI: InChI=1S/C27H34ClN5O4S/c1-4-33(5-2)38(36,37)22-9-10-25-23(18-22)26(34)24(19-30(25)3)27(35)29-11-12-31-13-15-32(16-14-31)21-8-6-7-20(28)17-21/h6-10,17-19H,4-5,11-16H2,1-3H3,(H,29,35)
• InChIKey: DMDSTUSOSWTHOH-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 94.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.12
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(diethylsulfamoyl)-1-methyl-4-oxoquinoline-3-carboxamide?

The IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(diethylsulfamoyl)-1-methyl-4-oxoquinoline-3-carboxamide (CID 46255088) is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(diethylsulfamoyl)-1-methyl-4-oxoquinoline-3-carboxamide.

What is the SMILES notation for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(diethylsulfamoyl)-1-methyl-4-oxoquinoline-3-carboxamide?

The canonical SMILES for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(diethylsulfamoyl)-1-methyl-4-oxoquinoline-3-carboxamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCN1CCN(c3cccc(Cl)c3)CC1)cn2C.

What is the InChIKey of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(diethylsulfamoyl)-1-methyl-4-oxoquinoline-3-carboxamide?

The InChIKey is DMDSTUSOSWTHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O4S/c1-4-33(5-2)38(36,37)22-9-10-25-23(18-22)26(34)24(19-30(25)3)27(35)29-11-12-31-13-15-32(16-14-31)21-8-6-7-20(28)17-21/h6-10,17-19H,4-5,11-16H2,1-3H3,(H,29,35).

What are the key properties of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(diethylsulfamoyl)-1-methyl-4-oxoquinoline-3-carboxamide?

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(diethylsulfamoyl)-1-methyl-4-oxoquinoline-3-carboxamide has a molecular weight of 560.12 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6-(diethylsulfamoyl)-1-methyl-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 46255088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).