methyl 5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-4-methoxythiophene-2-carboxylate

C15H24N2O6S2 — CID 119992720

IUPACmethyl 5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-4-methoxythiophene-2-carboxylate
SMILESCOC(=O)c1cc(OC)c(S(=O)(=O)N2CCC(OCCCN)CC2)s1
InChIInChI=1S/C15H24N2O6S2/c1-21-12-10-13(14(18)22-2)24-15(12)25(19,20)17-7-4-11(5-8-17)23-9-3-6-16/h10-11H,3-9,16H2,1-2H3
InChIKeyQCBXULVCSNYQFT-UHFFFAOYSA-N
MW392.50 g/mol
LogP1.06
Rot. Bonds8

About methyl 5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-4-methoxythiophene-2-carboxylate

methyl 5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-4-methoxythiophene-2-carboxylate (PubChem CID 119992720) has the molecular formula C15H24N2O6S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is methyl 5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-4-methoxythiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-4-methoxythiophene-2-carboxylate
PubChem CID119992720
Molecular FormulaC15H24N2O6S2
Molecular Weight392.50 g/mol
Exact Mass392.11
IUPAC Namemethyl 5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-4-methoxythiophene-2-carboxylate
SMILESCOC(=O)c1cc(OC)c(S(=O)(=O)N2CCC(OCCCN)CC2)s1
InChIInChI=1S/C15H24N2O6S2/c1-21-12-10-13(14(18)22-2)24-15(12)25(19,20)17-7-4-11(5-8-17)23-9-3-6-16/h10-11H,3-9,16H2,1-2H3
InChIKeyQCBXULVCSNYQFT-UHFFFAOYSA-N
XLogP1.06
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(4-aminopiperidin-1-yl)sulfonyl-4-methoxythiophene-2-carboxylate;hydrochloride
CID 119959228
methyl 4-methoxy-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 119978369
methyl 4-methoxy-5-[4-(methylamino)piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride
CID 119980139
methyl 4-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-3-chlorobenzoate;hydrochloride
CID 119992696
methyl 2-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-6-fluorobenzoate;hydrochloride
CID 119992911
3-[1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992630
3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 79736720
3-[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 120712446
3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992733
3-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992878
3-[1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992838
3-[1-(3-ethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992847

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-4-methoxythiophene-2-carboxylate?
The IUPAC name of methyl 5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-4-methoxythiophene-2-carboxylate (CID 119992720) is methyl 5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-4-methoxythiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-4-methoxythiophene-2-carboxylate?
The canonical SMILES for methyl 5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-4-methoxythiophene-2-carboxylate is COC(=O)c1cc(OC)c(S(=O)(=O)N2CCC(OCCCN)CC2)s1.
What is the InChIKey of methyl 5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-4-methoxythiophene-2-carboxylate?
The InChIKey is QCBXULVCSNYQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O6S2/c1-21-12-10-13(14(18)22-2)24-15(12)25(19,20)17-7-4-11(5-8-17)23-9-3-6-16/h10-11H,3-9,16H2,1-2H3.
What are the key properties of methyl 5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-4-methoxythiophene-2-carboxylate?
methyl 5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-4-methoxythiophene-2-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 1.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-4-methoxythiophene-2-carboxylate is sourced from PubChem (CID 119992720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).