4-fluoro-N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzenesulfonamide

C23H25FN4O3S — CID 46042199

IUPAC4-fluoro-N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ccc(CN2CCN(c3ccc(NS(=O)(=O)c4ccc(F)cc4)cn3)CC2)cc1
InChIInChI=1S/C23H25FN4O3S/c1-31-21-7-2-18(3-8-21)17-27-12-14-28(15-13-27)23-11-6-20(16-25-23)26-32(29,30)22-9-4-19(24)5-10-22/h2-11,16,26H,12-15,17H2,1H3
InChIKeyKHDXIEMUAKBYMF-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.35
Rot. Bonds7

About 4-fluoro-N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzenesulfonamide

4-fluoro-N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 46042199) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is 4-fluoro-N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID46042199
Molecular FormulaC23H25FN4O3S
Molecular Weight456.54 g/mol
Exact Mass456.16
IUPAC Name4-fluoro-N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ccc(CN2CCN(c3ccc(NS(=O)(=O)c4ccc(F)cc4)cn3)CC2)cc1
InChIInChI=1S/C23H25FN4O3S/c1-31-21-7-2-18(3-8-21)17-27-12-14-28(15-13-27)23-11-6-20(16-25-23)26-32(29,30)22-9-4-19(24)5-10-22/h2-11,16,26H,12-15,17H2,1H3
InChIKeyKHDXIEMUAKBYMF-UHFFFAOYSA-N
XLogP3.35
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzenesulfonamide (CID 46042199) is 4-fluoro-N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzenesulfonamide is COc1ccc(CN2CCN(c3ccc(NS(=O)(=O)c4ccc(F)cc4)cn3)CC2)cc1.
What is the InChIKey of 4-fluoro-N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is KHDXIEMUAKBYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c1-31-21-7-2-18(3-8-21)17-27-12-14-28(15-13-27)23-11-6-20(16-25-23)26-32(29,30)22-9-4-19(24)5-10-22/h2-11,16,26H,12-15,17H2,1H3.
What are the key properties of 4-fluoro-N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzenesulfonamide?
4-fluoro-N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 456.54 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 46042199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).