methyl 4-[[(1S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate

C28H31ClN2O6S — CID 98402843

IUPACmethyl 4-[[(1S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(CO[C@H](CN2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c2cccc(OC)c2)cc1
InChIInChI=1S/C28H31ClN2O6S/c1-35-25-7-3-5-23(17-25)27(37-20-21-9-11-22(12-10-21)28(32)36-2)19-30-13-15-31(16-14-30)38(33,34)26-8-4-6-24(29)18-26/h3-12,17-18,27H,13-16,19-20H2,1-2H3/t27-/m1/s1
InChIKeyHRIONLBGIUCRFW-HHHXNRCGSA-N
MW559.08 g/mol
LogP4.40
Rot. Bonds10

About methyl 4-[[(1S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate

methyl 4-[[(1S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate (PubChem CID 98402843) has the molecular formula C28H31ClN2O6S and a molecular weight of 559.08 g/mol. Its IUPAC name is methyl 4-[[(1S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
PubChem CID98402843
Molecular FormulaC28H31ClN2O6S
Molecular Weight559.08 g/mol
Exact Mass558.16
IUPAC Namemethyl 4-[[(1S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(CO[C@H](CN2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c2cccc(OC)c2)cc1
InChIInChI=1S/C28H31ClN2O6S/c1-35-25-7-3-5-23(17-25)27(37-20-21-9-11-22(12-10-21)28(32)36-2)19-30-13-15-31(16-14-30)38(33,34)26-8-4-6-24(29)18-26/h3-12,17-18,27H,13-16,19-20H2,1-2H3/t27-/m1/s1
InChIKeyHRIONLBGIUCRFW-HHHXNRCGSA-N
XLogP4.40
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.08
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[(1S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate with MolForge

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Related Compounds

1-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 98403135
methyl 4-[[(1S)-2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 98404847
methyl 4-[[(1R)-1-(4-chlorophenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethoxy]methyl]benzoate
CID 98417739
methyl 4-[[(1R)-2-[4-(4-methoxycarbonylbenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 98400975
methyl 4-[[(1R)-2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 92772161
methyl 3-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]sulfonylthiophene-2-carboxylate
CID 98403244
methyl 4-[[(1S)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 92772055
1-[3-(difluoromethoxy)phenyl]sulfonyl-4-[2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazine
CID 46099189
1-[3-(difluoromethoxy)phenyl]sulfonyl-4-[(2R)-2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazine
CID 98402851
methyl 4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 46091196
1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine
CID 46099201
1-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-[4-(difluoromethoxy)phenyl]sulfonylpiperazine
CID 98408283

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[(1S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate (CID 98402843) is methyl 4-[[(1S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(1S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[(1S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate is COC(=O)c1ccc(CO[C@H](CN2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)c2cccc(OC)c2)cc1.
What is the InChIKey of methyl 4-[[(1S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate?
The InChIKey is HRIONLBGIUCRFW-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H31ClN2O6S/c1-35-25-7-3-5-23(17-25)27(37-20-21-9-11-22(12-10-21)28(32)36-2)19-30-13-15-31(16-14-30)38(33,34)26-8-4-6-24(29)18-26/h3-12,17-18,27H,13-16,19-20H2,1-2H3/t27-/m1/s1.
What are the key properties of methyl 4-[[(1S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate?
methyl 4-[[(1S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate has a molecular weight of 559.08 g/mol, XLogP of 4.40, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate is sourced from PubChem (CID 98402843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).