2-[4-[4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-yl]piperazin-1-yl]ethanol

C16H20ClN3O5S3 — CID 20888698

IUPAC2-[4-[4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-yl]piperazin-1-yl]ethanol
SMILESCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCN(CCO)CC2)s1
InChIInChI=1S/C16H20ClN3O5S3/c1-27(22,23)16-18-14(28(24,25)13-4-2-12(17)3-5-13)15(26-16)20-8-6-19(7-9-20)10-11-21/h2-5,21H,6-11H2,1H3
InChIKeyYHDYFTJNHRWXBY-UHFFFAOYSA-N
MW466.01 g/mol
LogP1.15
Rot. Bonds6

About 2-[4-[4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-yl]piperazin-1-yl]ethanol

2-[4-[4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-yl]piperazin-1-yl]ethanol (PubChem CID 20888698) has the molecular formula C16H20ClN3O5S3 and a molecular weight of 466.01 g/mol. Its IUPAC name is 2-[4-[4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-yl]piperazin-1-yl]ethanol
PubChem CID20888698
Molecular FormulaC16H20ClN3O5S3
Molecular Weight466.01 g/mol
Exact Mass465.03
IUPAC Name2-[4-[4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-yl]piperazin-1-yl]ethanol
SMILESCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCN(CCO)CC2)s1
InChIInChI=1S/C16H20ClN3O5S3/c1-27(22,23)16-18-14(28(24,25)13-4-2-12(17)3-5-13)15(26-16)20-8-6-19(7-9-20)10-11-21/h2-5,21H,6-11H2,1H3
InChIKeyYHDYFTJNHRWXBY-UHFFFAOYSA-N
XLogP1.15
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.01
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-yl]piperazin-1-yl]ethanol (CID 20888698) is 2-[4-[4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-yl]piperazin-1-yl]ethanol is CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCN(CCO)CC2)s1.
What is the InChIKey of 2-[4-[4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-yl]piperazin-1-yl]ethanol?
The InChIKey is YHDYFTJNHRWXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O5S3/c1-27(22,23)16-18-14(28(24,25)13-4-2-12(17)3-5-13)15(26-16)20-8-6-19(7-9-20)10-11-21/h2-5,21H,6-11H2,1H3.
What are the key properties of 2-[4-[4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-yl]piperazin-1-yl]ethanol?
2-[4-[4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-yl]piperazin-1-yl]ethanol has a molecular weight of 466.01 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-chlorophenyl)sulfonyl-2-methylsulfonyl-1,3-thiazol-5-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 20888698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).