methyl 4-[[(1R)-1-(4-chlorophenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethoxy]methyl]benzoate

C31H31ClN2O5S — CID 98417739

IUPACmethyl 4-[[(1R)-1-(4-chlorophenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(CO[C@@H](CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H31ClN2O5S/c1-38-31(35)26-8-6-23(7-9-26)22-39-30(25-10-13-28(32)14-11-25)21-33-16-18-34(19-17-33)40(36,37)29-15-12-24-4-2-3-5-27(24)20-29/h2-15,20,30H,16-19,21-22H2,1H3/t30-/m0/s1
InChIKeyRQJXPNXTIGGJQJ-PMERELPUSA-N
MW579.12 g/mol
LogP5.54
Rot. Bonds9

About methyl 4-[[(1R)-1-(4-chlorophenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethoxy]methyl]benzoate

methyl 4-[[(1R)-1-(4-chlorophenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethoxy]methyl]benzoate (PubChem CID 98417739) has the molecular formula C31H31ClN2O5S and a molecular weight of 579.12 g/mol. Its IUPAC name is methyl 4-[[(1R)-1-(4-chlorophenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1R)-1-(4-chlorophenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethoxy]methyl]benzoate
PubChem CID98417739
Molecular FormulaC31H31ClN2O5S
Molecular Weight579.12 g/mol
Exact Mass578.16
IUPAC Namemethyl 4-[[(1R)-1-(4-chlorophenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(CO[C@@H](CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H31ClN2O5S/c1-38-31(35)26-8-6-23(7-9-26)22-39-30(25-10-13-28(32)14-11-25)21-33-16-18-34(19-17-33)40(36,37)29-15-12-24-4-2-3-5-27(24)20-29/h2-15,20,30H,16-19,21-22H2,1H3/t30-/m0/s1
InChIKeyRQJXPNXTIGGJQJ-PMERELPUSA-N
XLogP5.54
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.12
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(1R)-1-(4-chlorophenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethoxy]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(1S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 98402843
methyl 4-[[1-(4-chlorophenyl)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate
CID 46098936
methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-(2-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate
CID 98445627
1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 46098950
methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]ethoxy]methyl]benzoate
CID 92772092
methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 46092299
1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(3-methoxyphenyl)sulfonylpiperazine
CID 46099192
methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 46091120
methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 46091173
methyl 4-[[(1S)-1-(4-chlorophenyl)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 92772164
1-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 98403135
methyl 3-[[4-[2-(4-chlorophenyl)-2-[(4-methoxycarbonylphenyl)methoxy]ethyl]piperazine-1-carbonyl]amino]-2-methylbenzoate
CID 46109216

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R)-1-(4-chlorophenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[(1R)-1-(4-chlorophenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethoxy]methyl]benzoate (CID 98417739) is methyl 4-[[(1R)-1-(4-chlorophenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(1R)-1-(4-chlorophenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[(1R)-1-(4-chlorophenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethoxy]methyl]benzoate is COC(=O)c1ccc(CO[C@@H](CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[[(1R)-1-(4-chlorophenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethoxy]methyl]benzoate?
The InChIKey is RQJXPNXTIGGJQJ-PMERELPUSA-N. The full InChI is InChI=1S/C31H31ClN2O5S/c1-38-31(35)26-8-6-23(7-9-26)22-39-30(25-10-13-28(32)14-11-25)21-33-16-18-34(19-17-33)40(36,37)29-15-12-24-4-2-3-5-27(24)20-29/h2-15,20,30H,16-19,21-22H2,1H3/t30-/m0/s1.
What are the key properties of methyl 4-[[(1R)-1-(4-chlorophenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethoxy]methyl]benzoate?
methyl 4-[[(1R)-1-(4-chlorophenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethoxy]methyl]benzoate has a molecular weight of 579.12 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1R)-1-(4-chlorophenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethoxy]methyl]benzoate is sourced from PubChem (CID 98417739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).