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

C23H22ClFN4O4S — CID 24956231

IUPAC2-chloro-4-fluoro-N-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]benzamide
SMILESCOc1ccccc1N1CCN(c2ccc(S(=O)(=O)NC(=O)c3ccc(F)cc3Cl)cn2)CC1
InChIInChI=1S/C23H22ClFN4O4S/c1-33-21-5-3-2-4-20(21)28-10-12-29(13-11-28)22-9-7-17(15-26-22)34(31,32)27-23(30)18-8-6-16(25)14-19(18)24/h2-9,14-15H,10-13H2,1H3,(H,27,30)
InChIKeyOVSHRJWIQMNDCP-UHFFFAOYSA-N
MW504.97 g/mol
LogP3.33
Rot. Bonds6

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

2-chloro-4-fluoro-N-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]benzamide (PubChem CID 24956231) has the molecular formula C23H22ClFN4O4S and a molecular weight of 504.97 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]benzamide
PubChem CID24956231
Molecular FormulaC23H22ClFN4O4S
Molecular Weight504.97 g/mol
Exact Mass504.10
IUPAC Name2-chloro-4-fluoro-N-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]benzamide
SMILESCOc1ccccc1N1CCN(c2ccc(S(=O)(=O)NC(=O)c3ccc(F)cc3Cl)cn2)CC1
InChIInChI=1S/C23H22ClFN4O4S/c1-33-21-5-3-2-4-20(21)28-10-12-29(13-11-28)22-9-7-17(15-26-22)34(31,32)27-23(30)18-8-6-16(25)14-19(18)24/h2-9,14-15H,10-13H2,1H3,(H,27,30)
InChIKeyOVSHRJWIQMNDCP-UHFFFAOYSA-N
XLogP3.33
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.97
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]benzamide (CID 24956231) is 2-chloro-4-fluoro-N-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]benzamide is COc1ccccc1N1CCN(c2ccc(S(=O)(=O)NC(=O)c3ccc(F)cc3Cl)cn2)CC1.
What is the InChIKey of 2-chloro-4-fluoro-N-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]benzamide?
The InChIKey is OVSHRJWIQMNDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O4S/c1-33-21-5-3-2-4-20(21)28-10-12-29(13-11-28)22-9-7-17(15-26-22)34(31,32)27-23(30)18-8-6-16(25)14-19(18)24/h2-9,14-15H,10-13H2,1H3,(H,27,30).
What are the key properties of 2-chloro-4-fluoro-N-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]benzamide?
2-chloro-4-fluoro-N-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]benzamide has a molecular weight of 504.97 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]benzamide is sourced from PubChem (CID 24956231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).