ethyl 3-[[4-(methoxymethyl)piperidin-4-yl]methylsulfamoyl]-4-methylbenzoate

C18H28N2O5S — CID 120896425

IUPACethyl 3-[[4-(methoxymethyl)piperidin-4-yl]methylsulfamoyl]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(S(=O)(=O)NCC2(COC)CCNCC2)c1
InChIInChI=1S/C18H28N2O5S/c1-4-25-17(21)15-6-5-14(2)16(11-15)26(22,23)20-12-18(13-24-3)7-9-19-10-8-18/h5-6,11,19-20H,4,7-10,12-13H2,1-3H3
InChIKeyAOMLFMGFZYPPDM-UHFFFAOYSA-N
MW384.50 g/mol
LogP1.47
Rot. Bonds8

About ethyl 3-[[4-(methoxymethyl)piperidin-4-yl]methylsulfamoyl]-4-methylbenzoate

ethyl 3-[[4-(methoxymethyl)piperidin-4-yl]methylsulfamoyl]-4-methylbenzoate (PubChem CID 120896425) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is ethyl 3-[[4-(methoxymethyl)piperidin-4-yl]methylsulfamoyl]-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[[4-(methoxymethyl)piperidin-4-yl]methylsulfamoyl]-4-methylbenzoate
PubChem CID120896425
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC Nameethyl 3-[[4-(methoxymethyl)piperidin-4-yl]methylsulfamoyl]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(S(=O)(=O)NCC2(COC)CCNCC2)c1
InChIInChI=1S/C18H28N2O5S/c1-4-25-17(21)15-6-5-14(2)16(11-15)26(22,23)20-12-18(13-24-3)7-9-19-10-8-18/h5-6,11,19-20H,4,7-10,12-13H2,1-3H3
InChIKeyAOMLFMGFZYPPDM-UHFFFAOYSA-N
XLogP1.47
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-methylbenzenesulfonamide;hydrochloride
CID 120896564
4-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-methylbenzenesulfonamide
CID 120896693
ethyl 5-[[4-(methoxymethyl)piperidin-4-yl]methylsulfamoyl]furan-2-carboxylate
CID 120896379
N-[5-[[4-(methoxymethyl)piperidin-4-yl]methylsulfamoyl]-2-methylphenyl]acetamide
CID 120896043
2-ethyl-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 120895991
2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-methylbenzenesulfonamide
CID 120896633
2-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]benzenesulfonamide;hydrochloride
CID 120896450
2-chloro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 120896104
ethyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 120708944
ethyl 3-(3-aminopropylsulfamoyl)-4-methylbenzoate
CID 120706731
ethyl 3-[(2-amino-2-methylpropyl)sulfamoyl]-4-methylbenzoate;hydrochloride
CID 120711506
3-ethoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-methylbenzamide;hydrochloride
CID 120889122

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(methoxymethyl)piperidin-4-yl]methylsulfamoyl]-4-methylbenzoate?
The IUPAC name of ethyl 3-[[4-(methoxymethyl)piperidin-4-yl]methylsulfamoyl]-4-methylbenzoate (CID 120896425) is ethyl 3-[[4-(methoxymethyl)piperidin-4-yl]methylsulfamoyl]-4-methylbenzoate.
What is the SMILES notation for ethyl 3-[[4-(methoxymethyl)piperidin-4-yl]methylsulfamoyl]-4-methylbenzoate?
The canonical SMILES for ethyl 3-[[4-(methoxymethyl)piperidin-4-yl]methylsulfamoyl]-4-methylbenzoate is CCOC(=O)c1ccc(C)c(S(=O)(=O)NCC2(COC)CCNCC2)c1.
What is the InChIKey of ethyl 3-[[4-(methoxymethyl)piperidin-4-yl]methylsulfamoyl]-4-methylbenzoate?
The InChIKey is AOMLFMGFZYPPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-4-25-17(21)15-6-5-14(2)16(11-15)26(22,23)20-12-18(13-24-3)7-9-19-10-8-18/h5-6,11,19-20H,4,7-10,12-13H2,1-3H3.
What are the key properties of ethyl 3-[[4-(methoxymethyl)piperidin-4-yl]methylsulfamoyl]-4-methylbenzoate?
ethyl 3-[[4-(methoxymethyl)piperidin-4-yl]methylsulfamoyl]-4-methylbenzoate has a molecular weight of 384.50 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(methoxymethyl)piperidin-4-yl]methylsulfamoyl]-4-methylbenzoate is sourced from PubChem (CID 120896425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).