methyl 4-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-3-chlorobenzoate;hydrochloride

C16H24Cl2N2O5S — CID 119992696

IUPACmethyl 4-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-3-chlorobenzoate;hydrochloride
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(OCCCN)CC2)c(Cl)c1.Cl
InChIInChI=1S/C16H23ClN2O5S.ClH/c1-23-16(20)12-3-4-15(14(17)11-12)25(21,22)19-8-5-13(6-9-19)24-10-2-7-18;/h3-4,11,13H,2,5-10,18H2,1H3;1H
InChIKeyIXGCGXOTNRRLLV-UHFFFAOYSA-N
MW427.35 g/mol
LogP2.07
Rot. Bonds7

About methyl 4-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-3-chlorobenzoate;hydrochloride

methyl 4-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-3-chlorobenzoate;hydrochloride (PubChem CID 119992696) has the molecular formula C16H24Cl2N2O5S and a molecular weight of 427.35 g/mol. Its IUPAC name is methyl 4-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-3-chlorobenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-3-chlorobenzoate;hydrochloride
PubChem CID119992696
Molecular FormulaC16H24Cl2N2O5S
Molecular Weight427.35 g/mol
Exact Mass426.08
IUPAC Namemethyl 4-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-3-chlorobenzoate;hydrochloride
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(OCCCN)CC2)c(Cl)c1.Cl
InChIInChI=1S/C16H23ClN2O5S.ClH/c1-23-16(20)12-3-4-15(14(17)11-12)25(21,22)19-8-5-13(6-9-19)24-10-2-7-18;/h3-4,11,13H,2,5-10,18H2,1H3;1H
InChIKeyIXGCGXOTNRRLLV-UHFFFAOYSA-N
XLogP2.07
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-3-chlorobenzoate;hydrochloride?
The IUPAC name of methyl 4-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-3-chlorobenzoate;hydrochloride (CID 119992696) is methyl 4-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-3-chlorobenzoate;hydrochloride.
What is the SMILES notation for methyl 4-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-3-chlorobenzoate;hydrochloride?
The canonical SMILES for methyl 4-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-3-chlorobenzoate;hydrochloride is COC(=O)c1ccc(S(=O)(=O)N2CCC(OCCCN)CC2)c(Cl)c1.Cl.
What is the InChIKey of methyl 4-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-3-chlorobenzoate;hydrochloride?
The InChIKey is IXGCGXOTNRRLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O5S.ClH/c1-23-16(20)12-3-4-15(14(17)11-12)25(21,22)19-8-5-13(6-9-19)24-10-2-7-18;/h3-4,11,13H,2,5-10,18H2,1H3;1H.
What are the key properties of methyl 4-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-3-chlorobenzoate;hydrochloride?
methyl 4-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-3-chlorobenzoate;hydrochloride has a molecular weight of 427.35 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-3-chlorobenzoate;hydrochloride is sourced from PubChem (CID 119992696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).