methyl 5-(4-methylpiperazin-1-yl)sulfonyl-2-phenylmethoxybenzoate

C20H24N2O5S — CID 67107392

IUPACmethyl 5-(4-methylpiperazin-1-yl)sulfonyl-2-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C20H24N2O5S/c1-21-10-12-22(13-11-21)28(24,25)17-8-9-19(18(14-17)20(23)26-2)27-15-16-6-4-3-5-7-16/h3-9,14H,10-13,15H2,1-2H3
InChIKeyKLWACWZIPUBSAO-UHFFFAOYSA-N
MW404.49 g/mol
LogP1.99
Rot. Bonds6

About methyl 5-(4-methylpiperazin-1-yl)sulfonyl-2-phenylmethoxybenzoate

methyl 5-(4-methylpiperazin-1-yl)sulfonyl-2-phenylmethoxybenzoate (PubChem CID 67107392) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is methyl 5-(4-methylpiperazin-1-yl)sulfonyl-2-phenylmethoxybenzoate.

Molecular Properties

Compound Namemethyl 5-(4-methylpiperazin-1-yl)sulfonyl-2-phenylmethoxybenzoate
PubChem CID67107392
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Namemethyl 5-(4-methylpiperazin-1-yl)sulfonyl-2-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C20H24N2O5S/c1-21-10-12-22(13-11-21)28(24,25)17-8-9-19(18(14-17)20(23)26-2)27-15-16-6-4-3-5-7-16/h3-9,14H,10-13,15H2,1-2H3
InChIKeyKLWACWZIPUBSAO-UHFFFAOYSA-N
XLogP1.99
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(2-carbamoyl-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]benzoate
CID 7595375
methyl 4-(4-methylpiperazin-1-yl)sulfonyl-2-propoxybenzoate
CID 10784483
2-methoxy-N-(4-phenylmethoxyphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590899
2-methoxy-5-(4-methylpiperazin-1-yl)sulfonyl-N-(1-phenylethyl)benzamide
CID 132665450
N-(4-ethylphenyl)-2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99966889
methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 47104022
2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 22012946
methyl 3-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 13318628
N-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 2986711
2-methoxy-5-morpholin-4-ylsulfonyl-N-(4-phenylmethoxyphenyl)benzamide
CID 27843834
N-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-2-phenylmethoxybenzamide
CID 175019852
2-ethoxy-N'-hydroxy-5-(4-methylpiperazin-1-yl)sulfonylbenzenecarboximidamide
CID 58596086

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-methylpiperazin-1-yl)sulfonyl-2-phenylmethoxybenzoate?
The IUPAC name of methyl 5-(4-methylpiperazin-1-yl)sulfonyl-2-phenylmethoxybenzoate (CID 67107392) is methyl 5-(4-methylpiperazin-1-yl)sulfonyl-2-phenylmethoxybenzoate.
What is the SMILES notation for methyl 5-(4-methylpiperazin-1-yl)sulfonyl-2-phenylmethoxybenzoate?
The canonical SMILES for methyl 5-(4-methylpiperazin-1-yl)sulfonyl-2-phenylmethoxybenzoate is COC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1OCc1ccccc1.
What is the InChIKey of methyl 5-(4-methylpiperazin-1-yl)sulfonyl-2-phenylmethoxybenzoate?
The InChIKey is KLWACWZIPUBSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-21-10-12-22(13-11-21)28(24,25)17-8-9-19(18(14-17)20(23)26-2)27-15-16-6-4-3-5-7-16/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of methyl 5-(4-methylpiperazin-1-yl)sulfonyl-2-phenylmethoxybenzoate?
methyl 5-(4-methylpiperazin-1-yl)sulfonyl-2-phenylmethoxybenzoate has a molecular weight of 404.49 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-methylpiperazin-1-yl)sulfonyl-2-phenylmethoxybenzoate is sourced from PubChem (CID 67107392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).