N-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-3-hydroxy-1-methyl-2-oxoquinoline-4-carboxamide

C23H23Cl2N3O5S — CID 90355352

IUPACN-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-3-hydroxy-1-methyl-2-oxoquinoline-4-carboxamide
SMILESCn1c(=O)c(O)c(C(=O)NCC2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
InChIInChI=1S/C23H23Cl2N3O5S/c1-27-19-5-3-2-4-16(19)20(21(29)23(27)31)22(30)26-13-14-8-10-28(11-9-14)34(32,33)15-6-7-17(24)18(25)12-15/h2-7,12,14,29H,8-11,13H2,1H3,(H,26,30)
InChIKeyDFPFTSJIHCNPRH-UHFFFAOYSA-N
MW524.43 g/mol
LogP3.38
Rot. Bonds5

About N-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-3-hydroxy-1-methyl-2-oxoquinoline-4-carboxamide

N-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-3-hydroxy-1-methyl-2-oxoquinoline-4-carboxamide (PubChem CID 90355352) has the molecular formula C23H23Cl2N3O5S and a molecular weight of 524.43 g/mol. Its IUPAC name is N-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-3-hydroxy-1-methyl-2-oxoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-3-hydroxy-1-methyl-2-oxoquinoline-4-carboxamide
PubChem CID90355352
Molecular FormulaC23H23Cl2N3O5S
Molecular Weight524.43 g/mol
Exact Mass523.07
IUPAC NameN-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-3-hydroxy-1-methyl-2-oxoquinoline-4-carboxamide
SMILESCn1c(=O)c(O)c(C(=O)NCC2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
InChIInChI=1S/C23H23Cl2N3O5S/c1-27-19-5-3-2-4-16(19)20(21(29)23(27)31)22(30)26-13-14-8-10-28(11-9-14)34(32,33)15-6-7-17(24)18(25)12-15/h2-7,12,14,29H,8-11,13H2,1H3,(H,26,30)
InChIKeyDFPFTSJIHCNPRH-UHFFFAOYSA-N
XLogP3.38
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.43
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-3-hydroxy-1-methyl-2-oxoquinoline-4-carboxamide?
The IUPAC name of N-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-3-hydroxy-1-methyl-2-oxoquinoline-4-carboxamide (CID 90355352) is N-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-3-hydroxy-1-methyl-2-oxoquinoline-4-carboxamide.
What is the SMILES notation for N-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-3-hydroxy-1-methyl-2-oxoquinoline-4-carboxamide?
The canonical SMILES for N-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-3-hydroxy-1-methyl-2-oxoquinoline-4-carboxamide is Cn1c(=O)c(O)c(C(=O)NCC2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21.
What is the InChIKey of N-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-3-hydroxy-1-methyl-2-oxoquinoline-4-carboxamide?
The InChIKey is DFPFTSJIHCNPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O5S/c1-27-19-5-3-2-4-16(19)20(21(29)23(27)31)22(30)26-13-14-8-10-28(11-9-14)34(32,33)15-6-7-17(24)18(25)12-15/h2-7,12,14,29H,8-11,13H2,1H3,(H,26,30).
What are the key properties of N-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-3-hydroxy-1-methyl-2-oxoquinoline-4-carboxamide?
N-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-3-hydroxy-1-methyl-2-oxoquinoline-4-carboxamide has a molecular weight of 524.43 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-3-hydroxy-1-methyl-2-oxoquinoline-4-carboxamide is sourced from PubChem (CID 90355352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).