2-chloro-4-fluoro-N-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]benzamide

C22H19ClF2N4O3S — CID 24956237

IUPAC2-chloro-4-fluoro-N-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]benzamide
SMILESO=C(NS(=O)(=O)c1ccc(N2CCN(c3ccc(F)cc3)CC2)nc1)c1ccc(F)cc1Cl
InChIInChI=1S/C22H19ClF2N4O3S/c23-20-13-16(25)3-7-19(20)22(30)27-33(31,32)18-6-8-21(26-14-18)29-11-9-28(10-12-29)17-4-1-15(24)2-5-17/h1-8,13-14H,9-12H2,(H,27,30)
InChIKeyVQTOLFYSULROBP-UHFFFAOYSA-N
MW492.94 g/mol
LogP3.46
Rot. Bonds5

About 2-chloro-4-fluoro-N-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]benzamide

2-chloro-4-fluoro-N-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]benzamide (PubChem CID 24956237) has the molecular formula C22H19ClF2N4O3S and a molecular weight of 492.94 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]benzamide
PubChem CID24956237
Molecular FormulaC22H19ClF2N4O3S
Molecular Weight492.94 g/mol
Exact Mass492.08
IUPAC Name2-chloro-4-fluoro-N-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]benzamide
SMILESO=C(NS(=O)(=O)c1ccc(N2CCN(c3ccc(F)cc3)CC2)nc1)c1ccc(F)cc1Cl
InChIInChI=1S/C22H19ClF2N4O3S/c23-20-13-16(25)3-7-19(20)22(30)27-33(31,32)18-6-8-21(26-14-18)29-11-9-28(10-12-29)17-4-1-15(24)2-5-17/h1-8,13-14H,9-12H2,(H,27,30)
InChIKeyVQTOLFYSULROBP-UHFFFAOYSA-N
XLogP3.46
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.94
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]benzamide (CID 24956237) is 2-chloro-4-fluoro-N-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]benzamide is O=C(NS(=O)(=O)c1ccc(N2CCN(c3ccc(F)cc3)CC2)nc1)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]benzamide?
The InChIKey is VQTOLFYSULROBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O3S/c23-20-13-16(25)3-7-19(20)22(30)27-33(31,32)18-6-8-21(26-14-18)29-11-9-28(10-12-29)17-4-1-15(24)2-5-17/h1-8,13-14H,9-12H2,(H,27,30).
What are the key properties of 2-chloro-4-fluoro-N-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]benzamide?
2-chloro-4-fluoro-N-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]benzamide has a molecular weight of 492.94 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]benzamide is sourced from PubChem (CID 24956237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).