N-[(4-fluorophenyl)sulfonyl-(4-phenylpiperidin-4-yl)methyl]isoquinolin-1-amine

C27H26FN3O2S — CID 22241039

IUPACN-[(4-fluorophenyl)sulfonyl-(4-phenylpiperidin-4-yl)methyl]isoquinolin-1-amine
SMILESO=S(=O)(c1ccc(F)cc1)C(Nc1nccc2ccccc12)C1(c2ccccc2)CCNCC1
InChIInChI=1S/C27H26FN3O2S/c28-22-10-12-23(13-11-22)34(32,33)26(31-25-24-9-5-4-6-20(24)14-17-30-25)27(15-18-29-19-16-27)21-7-2-1-3-8-21/h1-14,17,26,29H,15-16,18-19H2,(H,30,31)
InChIKeyCFXDHVZUGVBSDT-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.91
Rot. Bonds6

About N-[(4-fluorophenyl)sulfonyl-(4-phenylpiperidin-4-yl)methyl]isoquinolin-1-amine

N-[(4-fluorophenyl)sulfonyl-(4-phenylpiperidin-4-yl)methyl]isoquinolin-1-amine (PubChem CID 22241039) has the molecular formula C27H26FN3O2S and a molecular weight of 475.59 g/mol. Its IUPAC name is N-[(4-fluorophenyl)sulfonyl-(4-phenylpiperidin-4-yl)methyl]isoquinolin-1-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)sulfonyl-(4-phenylpiperidin-4-yl)methyl]isoquinolin-1-amine
PubChem CID22241039
Molecular FormulaC27H26FN3O2S
Molecular Weight475.59 g/mol
Exact Mass475.17
IUPAC NameN-[(4-fluorophenyl)sulfonyl-(4-phenylpiperidin-4-yl)methyl]isoquinolin-1-amine
SMILESO=S(=O)(c1ccc(F)cc1)C(Nc1nccc2ccccc12)C1(c2ccccc2)CCNCC1
InChIInChI=1S/C27H26FN3O2S/c28-22-10-12-23(13-11-22)34(32,33)26(31-25-24-9-5-4-6-20(24)14-17-30-25)27(15-18-29-19-16-27)21-7-2-1-3-8-21/h1-14,17,26,29H,15-16,18-19H2,(H,30,31)
InChIKeyCFXDHVZUGVBSDT-UHFFFAOYSA-N
XLogP4.91
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)sulfonyl-(4-phenylpiperidin-4-yl)methyl]isoquinolin-1-amine?
The IUPAC name of N-[(4-fluorophenyl)sulfonyl-(4-phenylpiperidin-4-yl)methyl]isoquinolin-1-amine (CID 22241039) is N-[(4-fluorophenyl)sulfonyl-(4-phenylpiperidin-4-yl)methyl]isoquinolin-1-amine.
What is the SMILES notation for N-[(4-fluorophenyl)sulfonyl-(4-phenylpiperidin-4-yl)methyl]isoquinolin-1-amine?
The canonical SMILES for N-[(4-fluorophenyl)sulfonyl-(4-phenylpiperidin-4-yl)methyl]isoquinolin-1-amine is O=S(=O)(c1ccc(F)cc1)C(Nc1nccc2ccccc12)C1(c2ccccc2)CCNCC1.
What is the InChIKey of N-[(4-fluorophenyl)sulfonyl-(4-phenylpiperidin-4-yl)methyl]isoquinolin-1-amine?
The InChIKey is CFXDHVZUGVBSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2S/c28-22-10-12-23(13-11-22)34(32,33)26(31-25-24-9-5-4-6-20(24)14-17-30-25)27(15-18-29-19-16-27)21-7-2-1-3-8-21/h1-14,17,26,29H,15-16,18-19H2,(H,30,31).
What are the key properties of N-[(4-fluorophenyl)sulfonyl-(4-phenylpiperidin-4-yl)methyl]isoquinolin-1-amine?
N-[(4-fluorophenyl)sulfonyl-(4-phenylpiperidin-4-yl)methyl]isoquinolin-1-amine has a molecular weight of 475.59 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)sulfonyl-(4-phenylpiperidin-4-yl)methyl]isoquinolin-1-amine is sourced from PubChem (CID 22241039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).