N-(4-fluorophenyl)-N-[[(2R)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]methanesulfonamide

C22H24FN3O5S3 — CID 66583334

IUPACN-(4-fluorophenyl)-N-[[(2R)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(O)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H24FN3O5S3/c1-33(28,29)26(19-6-4-17(23)5-7-19)16-20-15-24(34(30,31)22-3-2-14-32-22)12-13-25(20)18-8-10-21(27)11-9-18/h2-11,14,20,27H,12-13,15-16H2,1H3/t20-/m1/s1
InChIKeyODEGRHQIBHWNAB-HXUWFJFHSA-N
MW525.65 g/mol
LogP2.94
Rot. Bonds7

About N-(4-fluorophenyl)-N-[[(2R)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]methanesulfonamide

N-(4-fluorophenyl)-N-[[(2R)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]methanesulfonamide (PubChem CID 66583334) has the molecular formula C22H24FN3O5S3 and a molecular weight of 525.65 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-[[(2R)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N-[[(2R)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]methanesulfonamide
PubChem CID66583334
Molecular FormulaC22H24FN3O5S3
Molecular Weight525.65 g/mol
Exact Mass525.09
IUPAC NameN-(4-fluorophenyl)-N-[[(2R)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(O)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H24FN3O5S3/c1-33(28,29)26(19-6-4-17(23)5-7-19)16-20-15-24(34(30,31)22-3-2-14-32-22)12-13-25(20)18-8-10-21(27)11-9-18/h2-11,14,20,27H,12-13,15-16H2,1H3/t20-/m1/s1
InChIKeyODEGRHQIBHWNAB-HXUWFJFHSA-N
XLogP2.94
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N-[[(2R)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-(4-fluorophenyl)-N-[[(2R)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]methanesulfonamide (CID 66583334) is N-(4-fluorophenyl)-N-[[(2R)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-(4-fluorophenyl)-N-[[(2R)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-(4-fluorophenyl)-N-[[(2R)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]methanesulfonamide is CS(=O)(=O)N(C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(O)cc1)c1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-N-[[(2R)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]methanesulfonamide?
The InChIKey is ODEGRHQIBHWNAB-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H24FN3O5S3/c1-33(28,29)26(19-6-4-17(23)5-7-19)16-20-15-24(34(30,31)22-3-2-14-32-22)12-13-25(20)18-8-10-21(27)11-9-18/h2-11,14,20,27H,12-13,15-16H2,1H3/t20-/m1/s1.
What are the key properties of N-(4-fluorophenyl)-N-[[(2R)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]methanesulfonamide?
N-(4-fluorophenyl)-N-[[(2R)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]methanesulfonamide has a molecular weight of 525.65 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N-[[(2R)-1-(4-hydroxyphenyl)-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 66583334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).