methyl 4-(4-methylpiperazin-1-yl)sulfonyl-2-propoxybenzoate

C16H24N2O5S — CID 10784483

IUPACmethyl 4-(4-methylpiperazin-1-yl)sulfonyl-2-propoxybenzoate
SMILESCCCOc1cc(S(=O)(=O)N2CCN(C)CC2)ccc1C(=O)OC
InChIInChI=1S/C16H24N2O5S/c1-4-11-23-15-12-13(5-6-14(15)16(19)22-3)24(20,21)18-9-7-17(2)8-10-18/h5-6,12H,4,7-11H2,1-3H3
InChIKeyDODVBWLCSOQNNO-UHFFFAOYSA-N
MW356.44 g/mol
LogP1.20
Rot. Bonds6

About methyl 4-(4-methylpiperazin-1-yl)sulfonyl-2-propoxybenzoate

methyl 4-(4-methylpiperazin-1-yl)sulfonyl-2-propoxybenzoate (PubChem CID 10784483) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is methyl 4-(4-methylpiperazin-1-yl)sulfonyl-2-propoxybenzoate.

Molecular Properties

Compound Namemethyl 4-(4-methylpiperazin-1-yl)sulfonyl-2-propoxybenzoate
PubChem CID10784483
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Namemethyl 4-(4-methylpiperazin-1-yl)sulfonyl-2-propoxybenzoate
SMILESCCCOc1cc(S(=O)(=O)N2CCN(C)CC2)ccc1C(=O)OC
InChIInChI=1S/C16H24N2O5S/c1-4-11-23-15-12-13(5-6-14(15)16(19)22-3)24(20,21)18-9-7-17(2)8-10-18/h5-6,12H,4,7-11H2,1-3H3
InChIKeyDODVBWLCSOQNNO-UHFFFAOYSA-N
XLogP1.20
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 68873927
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methyl 2-methoxy-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzoate
CID 120710099
ethyl 4-(3-methyl-4-propoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 6472617
3-bromo-4-butoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 4955793
N-(4-ethylphenyl)-2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99966889
methyl 5-methylsulfonyl-2-propoxybenzoate
CID 23503135
methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 47104022
methyl 4-methylsulfanyl-2-propoxybenzoate
CID 86116633
(4-methoxycarbonyl-3-propoxyphenyl)boronic acid
CID 130058692
2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 22012946
2-methyl-N-[2-(4-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 50875446

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylpiperazin-1-yl)sulfonyl-2-propoxybenzoate?
The IUPAC name of methyl 4-(4-methylpiperazin-1-yl)sulfonyl-2-propoxybenzoate (CID 10784483) is methyl 4-(4-methylpiperazin-1-yl)sulfonyl-2-propoxybenzoate.
What is the SMILES notation for methyl 4-(4-methylpiperazin-1-yl)sulfonyl-2-propoxybenzoate?
The canonical SMILES for methyl 4-(4-methylpiperazin-1-yl)sulfonyl-2-propoxybenzoate is CCCOc1cc(S(=O)(=O)N2CCN(C)CC2)ccc1C(=O)OC.
What is the InChIKey of methyl 4-(4-methylpiperazin-1-yl)sulfonyl-2-propoxybenzoate?
The InChIKey is DODVBWLCSOQNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-4-11-23-15-12-13(5-6-14(15)16(19)22-3)24(20,21)18-9-7-17(2)8-10-18/h5-6,12H,4,7-11H2,1-3H3.
What are the key properties of methyl 4-(4-methylpiperazin-1-yl)sulfonyl-2-propoxybenzoate?
methyl 4-(4-methylpiperazin-1-yl)sulfonyl-2-propoxybenzoate has a molecular weight of 356.44 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylpiperazin-1-yl)sulfonyl-2-propoxybenzoate is sourced from PubChem (CID 10784483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).