N-[3-[1-[[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]triazol-4-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide

C24H33N5O2S — CID 155107496

IUPACN-[3-[1-[[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]triazol-4-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide
SMILESC=C/C=C\C(=C/C)n1cc(CN2CCC(c3cccc(NS(=O)(=O)C(C)C)c3)CC2)nn1
InChIInChI=1S/C24H33N5O2S/c1-5-7-11-24(6-2)29-18-23(25-27-29)17-28-14-12-20(13-15-28)21-9-8-10-22(16-21)26-32(30,31)19(3)4/h5-11,16,18-20,26H,1,12-15,17H2,2-4H3/b11-7-,24-6+
InChIKeyLNGLQHZTIUCKIY-PPJFRECZSA-N
MW455.63 g/mol
LogP4.41
Rot. Bonds9

About N-[3-[1-[[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]triazol-4-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide

N-[3-[1-[[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]triazol-4-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide (PubChem CID 155107496) has the molecular formula C24H33N5O2S and a molecular weight of 455.63 g/mol. Its IUPAC name is N-[3-[1-[[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]triazol-4-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-[[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]triazol-4-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide
PubChem CID155107496
Molecular FormulaC24H33N5O2S
Molecular Weight455.63 g/mol
Exact Mass455.24
IUPAC NameN-[3-[1-[[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]triazol-4-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide
SMILESC=C/C=C\C(=C/C)n1cc(CN2CCC(c3cccc(NS(=O)(=O)C(C)C)c3)CC2)nn1
InChIInChI=1S/C24H33N5O2S/c1-5-7-11-24(6-2)29-18-23(25-27-29)17-28-14-12-20(13-15-28)21-9-8-10-22(16-21)26-32(30,31)19(3)4/h5-11,16,18-20,26H,1,12-15,17H2,2-4H3/b11-7-,24-6+
InChIKeyLNGLQHZTIUCKIY-PPJFRECZSA-N
XLogP4.41
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.63
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]triazol-4-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide?
The IUPAC name of N-[3-[1-[[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]triazol-4-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide (CID 155107496) is N-[3-[1-[[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]triazol-4-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[3-[1-[[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]triazol-4-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide?
The canonical SMILES for N-[3-[1-[[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]triazol-4-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide is C=C/C=C\C(=C/C)n1cc(CN2CCC(c3cccc(NS(=O)(=O)C(C)C)c3)CC2)nn1.
What is the InChIKey of N-[3-[1-[[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]triazol-4-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide?
The InChIKey is LNGLQHZTIUCKIY-PPJFRECZSA-N. The full InChI is InChI=1S/C24H33N5O2S/c1-5-7-11-24(6-2)29-18-23(25-27-29)17-28-14-12-20(13-15-28)21-9-8-10-22(16-21)26-32(30,31)19(3)4/h5-11,16,18-20,26H,1,12-15,17H2,2-4H3/b11-7-,24-6+.
What are the key properties of N-[3-[1-[[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]triazol-4-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide?
N-[3-[1-[[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]triazol-4-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide has a molecular weight of 455.63 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]triazol-4-yl]methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 155107496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).