N-[3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[(1-morpholin-4-yl-3-phenylpropan-2-yl)amino]pyridine-3-sulfonamide

C34H45FN6O4S — CID 85149707

IUPACN-[3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[(1-morpholin-4-yl-3-phenylpropan-2-yl)amino]pyridine-3-sulfonamide
SMILESNc1ccc(CC(NS(=O)(=O)c2cnccc2NC(Cc2ccccc2)CN2CCOCC2)C(=O)N2CCC(CCF)CC2)cc1
InChIInChI=1S/C34H45FN6O4S/c35-14-10-26-12-16-41(17-13-26)34(42)32(23-28-6-8-29(36)9-7-28)39-46(43,44)33-24-37-15-11-31(33)38-30(22-27-4-2-1-3-5-27)25-40-18-20-45-21-19-40/h1-9,11,15,24,26,30,32,39H,10,12-14,16-23,25,36H2,(H,37,38)
InChIKeyWDGJSLVWUQWGTB-UHFFFAOYSA-N
MW652.84 g/mol
LogP3.51
Rot. Bonds14

About N-[3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[(1-morpholin-4-yl-3-phenylpropan-2-yl)amino]pyridine-3-sulfonamide

N-[3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[(1-morpholin-4-yl-3-phenylpropan-2-yl)amino]pyridine-3-sulfonamide (PubChem CID 85149707) has the molecular formula C34H45FN6O4S and a molecular weight of 652.84 g/mol. Its IUPAC name is N-[3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[(1-morpholin-4-yl-3-phenylpropan-2-yl)amino]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[(1-morpholin-4-yl-3-phenylpropan-2-yl)amino]pyridine-3-sulfonamide
PubChem CID85149707
Molecular FormulaC34H45FN6O4S
Molecular Weight652.84 g/mol
Exact Mass652.32
IUPAC NameN-[3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[(1-morpholin-4-yl-3-phenylpropan-2-yl)amino]pyridine-3-sulfonamide
SMILESNc1ccc(CC(NS(=O)(=O)c2cnccc2NC(Cc2ccccc2)CN2CCOCC2)C(=O)N2CCC(CCF)CC2)cc1
InChIInChI=1S/C34H45FN6O4S/c35-14-10-26-12-16-41(17-13-26)34(42)32(23-28-6-8-29(36)9-7-28)39-46(43,44)33-24-37-15-11-31(33)38-30(22-27-4-2-1-3-5-27)25-40-18-20-45-21-19-40/h1-9,11,15,24,26,30,32,39H,10,12-14,16-23,25,36H2,(H,37,38)
InChIKeyWDGJSLVWUQWGTB-UHFFFAOYSA-N
XLogP3.51
TPSA129.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.84
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[(1-morpholin-4-yl-3-phenylpropan-2-yl)amino]pyridine-3-sulfonamide?
The IUPAC name of N-[3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[(1-morpholin-4-yl-3-phenylpropan-2-yl)amino]pyridine-3-sulfonamide (CID 85149707) is N-[3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[(1-morpholin-4-yl-3-phenylpropan-2-yl)amino]pyridine-3-sulfonamide.
What is the SMILES notation for N-[3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[(1-morpholin-4-yl-3-phenylpropan-2-yl)amino]pyridine-3-sulfonamide?
The canonical SMILES for N-[3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[(1-morpholin-4-yl-3-phenylpropan-2-yl)amino]pyridine-3-sulfonamide is Nc1ccc(CC(NS(=O)(=O)c2cnccc2NC(Cc2ccccc2)CN2CCOCC2)C(=O)N2CCC(CCF)CC2)cc1.
What is the InChIKey of N-[3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[(1-morpholin-4-yl-3-phenylpropan-2-yl)amino]pyridine-3-sulfonamide?
The InChIKey is WDGJSLVWUQWGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45FN6O4S/c35-14-10-26-12-16-41(17-13-26)34(42)32(23-28-6-8-29(36)9-7-28)39-46(43,44)33-24-37-15-11-31(33)38-30(22-27-4-2-1-3-5-27)25-40-18-20-45-21-19-40/h1-9,11,15,24,26,30,32,39H,10,12-14,16-23,25,36H2,(H,37,38).
What are the key properties of N-[3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[(1-morpholin-4-yl-3-phenylpropan-2-yl)amino]pyridine-3-sulfonamide?
N-[3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[(1-morpholin-4-yl-3-phenylpropan-2-yl)amino]pyridine-3-sulfonamide has a molecular weight of 652.84 g/mol, XLogP of 3.51, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[(1-morpholin-4-yl-3-phenylpropan-2-yl)amino]pyridine-3-sulfonamide is sourced from PubChem (CID 85149707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).