N-(5-chloro-2-pyridinyl)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]acetamide

C26H23ClFN5O4S — CID 45106049

IUPACN-(5-chloro-2-pyridinyl)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]acetamide
SMILESO=C(Cn1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2c1=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C26H23ClFN5O4S/c27-18-9-10-24(29-15-18)30-25(34)17-32-16-23(19-5-1-2-6-20(19)26(32)35)38(36,37)33-13-11-31(12-14-33)22-8-4-3-7-21(22)28/h1-10,15-16H,11-14,17H2,(H,29,30,34)
InChIKeyMFIHJGOLEYZAKH-UHFFFAOYSA-N
MW556.02 g/mol
LogP3.34
Rot. Bonds6

About N-(5-chloro-2-pyridinyl)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]acetamide

N-(5-chloro-2-pyridinyl)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]acetamide (PubChem CID 45106049) has the molecular formula C26H23ClFN5O4S and a molecular weight of 556.02 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]acetamide
PubChem CID45106049
Molecular FormulaC26H23ClFN5O4S
Molecular Weight556.02 g/mol
Exact Mass555.11
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]acetamide
SMILESO=C(Cn1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2c1=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C26H23ClFN5O4S/c27-18-9-10-24(29-15-18)30-25(34)17-32-16-23(19-5-1-2-6-20(19)26(32)35)38(36,37)33-13-11-31(12-14-33)22-8-4-3-7-21(22)28/h1-10,15-16H,11-14,17H2,(H,29,30,34)
InChIKeyMFIHJGOLEYZAKH-UHFFFAOYSA-N
XLogP3.34
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.02
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]acetamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]acetamide (CID 45106049) is N-(5-chloro-2-pyridinyl)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]acetamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]acetamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]acetamide is O=C(Cn1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2c1=O)Nc1ccc(Cl)cn1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]acetamide?
The InChIKey is MFIHJGOLEYZAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN5O4S/c27-18-9-10-24(29-15-18)30-25(34)17-32-16-23(19-5-1-2-6-20(19)26(32)35)38(36,37)33-13-11-31(12-14-33)22-8-4-3-7-21(22)28/h1-10,15-16H,11-14,17H2,(H,29,30,34).
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]acetamide?
N-(5-chloro-2-pyridinyl)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]acetamide has a molecular weight of 556.02 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]acetamide is sourced from PubChem (CID 45106049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).