N-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]propane-2-sulfonamide

C27H35N3O3S — CID 10174199

IUPACN-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]propane-2-sulfonamide
SMILESCc1ccc2c(OCCN3CCC(Cc4cccc(NS(=O)(=O)C(C)C)c4)CC3)cccc2n1
InChIInChI=1S/C27H35N3O3S/c1-20(2)34(31,32)29-24-7-4-6-23(19-24)18-22-12-14-30(15-13-22)16-17-33-27-9-5-8-26-25(27)11-10-21(3)28-26/h4-11,19-20,22,29H,12-18H2,1-3H3
InChIKeyXTIIULLLRGBXKD-UHFFFAOYSA-N
MW481.66 g/mol
LogP5.03
Rot. Bonds9

About N-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]propane-2-sulfonamide

N-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]propane-2-sulfonamide (PubChem CID 10174199) has the molecular formula C27H35N3O3S and a molecular weight of 481.66 g/mol. Its IUPAC name is N-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]propane-2-sulfonamide
PubChem CID10174199
Molecular FormulaC27H35N3O3S
Molecular Weight481.66 g/mol
Exact Mass481.24
IUPAC NameN-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]propane-2-sulfonamide
SMILESCc1ccc2c(OCCN3CCC(Cc4cccc(NS(=O)(=O)C(C)C)c4)CC3)cccc2n1
InChIInChI=1S/C27H35N3O3S/c1-20(2)34(31,32)29-24-7-4-6-23(19-24)18-22-12-14-30(15-13-22)16-17-33-27-9-5-8-26-25(27)11-10-21(3)28-26/h4-11,19-20,22,29H,12-18H2,1-3H3
InChIKeyXTIIULLLRGBXKD-UHFFFAOYSA-N
XLogP5.03
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]propane-2-sulfonamide?
The IUPAC name of N-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]propane-2-sulfonamide (CID 10174199) is N-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]propane-2-sulfonamide?
The canonical SMILES for N-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]propane-2-sulfonamide is Cc1ccc2c(OCCN3CCC(Cc4cccc(NS(=O)(=O)C(C)C)c4)CC3)cccc2n1.
What is the InChIKey of N-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]propane-2-sulfonamide?
The InChIKey is XTIIULLLRGBXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3S/c1-20(2)34(31,32)29-24-7-4-6-23(19-24)18-22-12-14-30(15-13-22)16-17-33-27-9-5-8-26-25(27)11-10-21(3)28-26/h4-11,19-20,22,29H,12-18H2,1-3H3.
What are the key properties of N-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]propane-2-sulfonamide?
N-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]propane-2-sulfonamide has a molecular weight of 481.66 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 10174199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).