4-[(2R)-2-[(4-fluorophenyl)sulfonylmethyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol

C21H21FN2O5S3 — CID 66583075

IUPAC4-[(2R)-2-[(4-fluorophenyl)sulfonylmethyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol
SMILESO=S(=O)(C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(O)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O5S3/c22-16-3-9-20(10-4-16)31(26,27)15-18-14-23(32(28,29)21-2-1-13-30-21)11-12-24(18)17-5-7-19(25)8-6-17/h1-10,13,18,25H,11-12,14-15H2/t18-/m1/s1
InChIKeyNREMFAMSPINNRJ-GOSISDBHSA-N
MW496.61 g/mol
LogP2.95
Rot. Bonds6

About 4-[(2R)-2-[(4-fluorophenyl)sulfonylmethyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol

4-[(2R)-2-[(4-fluorophenyl)sulfonylmethyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol (PubChem CID 66583075) has the molecular formula C21H21FN2O5S3 and a molecular weight of 496.61 g/mol. Its IUPAC name is 4-[(2R)-2-[(4-fluorophenyl)sulfonylmethyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[(2R)-2-[(4-fluorophenyl)sulfonylmethyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol
PubChem CID66583075
Molecular FormulaC21H21FN2O5S3
Molecular Weight496.61 g/mol
Exact Mass496.06
IUPAC Name4-[(2R)-2-[(4-fluorophenyl)sulfonylmethyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol
SMILESO=S(=O)(C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(O)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O5S3/c22-16-3-9-20(10-4-16)31(26,27)15-18-14-23(32(28,29)21-2-1-13-30-21)11-12-24(18)17-5-7-19(25)8-6-17/h1-10,13,18,25H,11-12,14-15H2/t18-/m1/s1
InChIKeyNREMFAMSPINNRJ-GOSISDBHSA-N
XLogP2.95
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[(4-fluorophenyl)sulfonylmethyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol?
The IUPAC name of 4-[(2R)-2-[(4-fluorophenyl)sulfonylmethyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol (CID 66583075) is 4-[(2R)-2-[(4-fluorophenyl)sulfonylmethyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol.
What is the SMILES notation for 4-[(2R)-2-[(4-fluorophenyl)sulfonylmethyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol?
The canonical SMILES for 4-[(2R)-2-[(4-fluorophenyl)sulfonylmethyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol is O=S(=O)(C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(O)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-[(2R)-2-[(4-fluorophenyl)sulfonylmethyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol?
The InChIKey is NREMFAMSPINNRJ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21FN2O5S3/c22-16-3-9-20(10-4-16)31(26,27)15-18-14-23(32(28,29)21-2-1-13-30-21)11-12-24(18)17-5-7-19(25)8-6-17/h1-10,13,18,25H,11-12,14-15H2/t18-/m1/s1.
What are the key properties of 4-[(2R)-2-[(4-fluorophenyl)sulfonylmethyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol?
4-[(2R)-2-[(4-fluorophenyl)sulfonylmethyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol has a molecular weight of 496.61 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[(4-fluorophenyl)sulfonylmethyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenol is sourced from PubChem (CID 66583075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).