N-[(4-fluorophenyl)methyl]-2-[(5-methoxy-3-pyridinyl)sulfamoyl]-5-(2-piperazin-1-ylethoxy)benzamide

C26H30FN5O5S — CID 66890179

IUPACN-[(4-fluorophenyl)methyl]-2-[(5-methoxy-3-pyridinyl)sulfamoyl]-5-(2-piperazin-1-ylethoxy)benzamide
SMILESCOc1cncc(NS(=O)(=O)c2ccc(OCCN3CCNCC3)cc2C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C26H30FN5O5S/c1-36-23-14-21(17-29-18-23)31-38(34,35)25-7-6-22(37-13-12-32-10-8-28-9-11-32)15-24(25)26(33)30-16-19-2-4-20(27)5-3-19/h2-7,14-15,17-18,28,31H,8-13,16H2,1H3,(H,30,33)
InChIKeyLESSXWLSIXEDOQ-UHFFFAOYSA-N
MW543.62 g/mol
LogP2.24
Rot. Bonds11

About N-[(4-fluorophenyl)methyl]-2-[(5-methoxy-3-pyridinyl)sulfamoyl]-5-(2-piperazin-1-ylethoxy)benzamide

N-[(4-fluorophenyl)methyl]-2-[(5-methoxy-3-pyridinyl)sulfamoyl]-5-(2-piperazin-1-ylethoxy)benzamide (PubChem CID 66890179) has the molecular formula C26H30FN5O5S and a molecular weight of 543.62 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(5-methoxy-3-pyridinyl)sulfamoyl]-5-(2-piperazin-1-ylethoxy)benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[(5-methoxy-3-pyridinyl)sulfamoyl]-5-(2-piperazin-1-ylethoxy)benzamide
PubChem CID66890179
Molecular FormulaC26H30FN5O5S
Molecular Weight543.62 g/mol
Exact Mass543.20
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[(5-methoxy-3-pyridinyl)sulfamoyl]-5-(2-piperazin-1-ylethoxy)benzamide
SMILESCOc1cncc(NS(=O)(=O)c2ccc(OCCN3CCNCC3)cc2C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C26H30FN5O5S/c1-36-23-14-21(17-29-18-23)31-38(34,35)25-7-6-22(37-13-12-32-10-8-28-9-11-32)15-24(25)26(33)30-16-19-2-4-20(27)5-3-19/h2-7,14-15,17-18,28,31H,8-13,16H2,1H3,(H,30,33)
InChIKeyLESSXWLSIXEDOQ-UHFFFAOYSA-N
XLogP2.24
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(5-methoxy-3-pyridinyl)sulfamoyl]-5-(2-piperazin-1-ylethoxy)benzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(5-methoxy-3-pyridinyl)sulfamoyl]-5-(2-piperazin-1-ylethoxy)benzamide (CID 66890179) is N-[(4-fluorophenyl)methyl]-2-[(5-methoxy-3-pyridinyl)sulfamoyl]-5-(2-piperazin-1-ylethoxy)benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[(5-methoxy-3-pyridinyl)sulfamoyl]-5-(2-piperazin-1-ylethoxy)benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(5-methoxy-3-pyridinyl)sulfamoyl]-5-(2-piperazin-1-ylethoxy)benzamide is COc1cncc(NS(=O)(=O)c2ccc(OCCN3CCNCC3)cc2C(=O)NCc2ccc(F)cc2)c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[(5-methoxy-3-pyridinyl)sulfamoyl]-5-(2-piperazin-1-ylethoxy)benzamide?
The InChIKey is LESSXWLSIXEDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O5S/c1-36-23-14-21(17-29-18-23)31-38(34,35)25-7-6-22(37-13-12-32-10-8-28-9-11-32)15-24(25)26(33)30-16-19-2-4-20(27)5-3-19/h2-7,14-15,17-18,28,31H,8-13,16H2,1H3,(H,30,33).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[(5-methoxy-3-pyridinyl)sulfamoyl]-5-(2-piperazin-1-ylethoxy)benzamide?
N-[(4-fluorophenyl)methyl]-2-[(5-methoxy-3-pyridinyl)sulfamoyl]-5-(2-piperazin-1-ylethoxy)benzamide has a molecular weight of 543.62 g/mol, XLogP of 2.24, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[(5-methoxy-3-pyridinyl)sulfamoyl]-5-(2-piperazin-1-ylethoxy)benzamide is sourced from PubChem (CID 66890179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).