2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide;hydrochloride

C22H31ClN4O5S2 — CID 56969021

IUPAC2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide;hydrochloride
SMILESCS(=O)(=O)N1CCN(CCN2CCN(Cc3cccc(Oc4ccccc4)c3)S2(=O)=O)CC1.Cl
InChIInChI=1S/C22H30N4O5S2.ClH/c1-32(27,28)24-13-10-23(11-14-24)12-15-25-16-17-26(33(25,29)30)19-20-6-5-9-22(18-20)31-21-7-3-2-4-8-21;/h2-9,18H,10-17,19H2,1H3;1H
InChIKeyQBFXPVHMDNKTMW-UHFFFAOYSA-N
MW531.10 g/mol
LogP1.84
Rot. Bonds8

About 2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide;hydrochloride

2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide;hydrochloride (PubChem CID 56969021) has the molecular formula C22H31ClN4O5S2 and a molecular weight of 531.10 g/mol. Its IUPAC name is 2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide;hydrochloride.

Molecular Properties

Compound Name2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide;hydrochloride
PubChem CID56969021
Molecular FormulaC22H31ClN4O5S2
Molecular Weight531.10 g/mol
Exact Mass530.14
IUPAC Name2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide;hydrochloride
SMILESCS(=O)(=O)N1CCN(CCN2CCN(Cc3cccc(Oc4ccccc4)c3)S2(=O)=O)CC1.Cl
InChIInChI=1S/C22H30N4O5S2.ClH/c1-32(27,28)24-13-10-23(11-14-24)12-15-25-16-17-26(33(25,29)30)19-20-6-5-9-22(18-20)31-21-7-3-2-4-8-21;/h2-9,18H,10-17,19H2,1H3;1H
InChIKeyQBFXPVHMDNKTMW-UHFFFAOYSA-N
XLogP1.84
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.10
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide
CID 56968591
2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl methanesulfonate
CID 56968148
1-[2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl]piperidine-4-carboxylic acid
CID 56968359
1-methylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium
CID 4741653
1-benzyl-4-[(3-phenoxyphenyl)methyl]piperazine
CID 1376909
1-[(3-ethylphenyl)methyl]-4-methylsulfonylpiperazine
CID 118549589
1-(2-methylpropyl)-4-[(3-phenoxyphenyl)methyl]piperazine
CID 175322181
2-phenoxy-1-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 2878469
1-methylsulfonyl-4-(3-phenylpropyl)piperazine;oxalic acid
CID 17365969
1-ethylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium
CID 7334172
1-benzylsulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine
CID 110412395
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylsulfonylpiperazine
CID 1148260

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide;hydrochloride?
The IUPAC name of 2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide;hydrochloride (CID 56969021) is 2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide;hydrochloride.
What is the SMILES notation for 2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide;hydrochloride?
The canonical SMILES for 2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide;hydrochloride is CS(=O)(=O)N1CCN(CCN2CCN(Cc3cccc(Oc4ccccc4)c3)S2(=O)=O)CC1.Cl.
What is the InChIKey of 2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide;hydrochloride?
The InChIKey is QBFXPVHMDNKTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5S2.ClH/c1-32(27,28)24-13-10-23(11-14-24)12-15-25-16-17-26(33(25,29)30)19-20-6-5-9-22(18-20)31-21-7-3-2-4-8-21;/h2-9,18H,10-17,19H2,1H3;1H.
What are the key properties of 2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide;hydrochloride?
2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide;hydrochloride has a molecular weight of 531.10 g/mol, XLogP of 1.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide;hydrochloride is sourced from PubChem (CID 56969021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).