methyl 4-chloro-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzoate

C20H23ClN2O6S2 — CID 30872303

IUPACmethyl 4-chloro-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1
InChIInChI=1S/C20H23ClN2O6S2/c1-14-4-5-15(2)18(12-14)30(25,26)22-8-10-23(11-9-22)31(27,28)19-13-16(20(24)29-3)6-7-17(19)21/h4-7,12-13H,8-11H2,1-3H3
InChIKeyFUZRHYWWGBQYCD-UHFFFAOYSA-N
MW487.00 g/mol
LogP2.44
Rot. Bonds5

About methyl 4-chloro-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzoate

methyl 4-chloro-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzoate (PubChem CID 30872303) has the molecular formula C20H23ClN2O6S2 and a molecular weight of 487.00 g/mol. Its IUPAC name is methyl 4-chloro-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzoate
PubChem CID30872303
Molecular FormulaC20H23ClN2O6S2
Molecular Weight487.00 g/mol
Exact Mass486.07
IUPAC Namemethyl 4-chloro-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1
InChIInChI=1S/C20H23ClN2O6S2/c1-14-4-5-15(2)18(12-14)30(25,26)22-8-10-23(11-9-22)31(27,28)19-13-16(20(24)29-3)6-7-17(19)21/h4-7,12-13H,8-11H2,1-3H3
InChIKeyFUZRHYWWGBQYCD-UHFFFAOYSA-N
XLogP2.44
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 779077
methyl 4-methyl-3-piperazin-1-ylsulfonylbenzoate;hydrochloride
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(2-chloro-5-methylphenyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2673663
methyl 4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818496
(4-chlorophenyl)-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
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(4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3920554
methyl 4-chloro-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]sulfonylbenzoate
CID 47080515
(4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2634024
1-(2-chlorophenyl)sulfonyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 26945221
methyl 3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoate
CID 62916612
methyl 1-(2,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate
CID 31756213
methyl 4-chloro-3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoate
CID 107225197

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-chloro-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzoate (CID 30872303) is methyl 4-chloro-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-chloro-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-chloro-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzoate is COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c1.
What is the InChIKey of methyl 4-chloro-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzoate?
The InChIKey is FUZRHYWWGBQYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O6S2/c1-14-4-5-15(2)18(12-14)30(25,26)22-8-10-23(11-9-22)31(27,28)19-13-16(20(24)29-3)6-7-17(19)21/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of methyl 4-chloro-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzoate?
methyl 4-chloro-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzoate has a molecular weight of 487.00 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 30872303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).