1-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]cyclopentan-1-amine

C15H21NO4S — CID 117496257

IUPAC1-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]cyclopentan-1-amine
SMILESCOc1cc(C2(N)CCCC2)ccc1OC1CS(=O)(=O)C1
InChIInChI=1S/C15H21NO4S/c1-19-14-8-11(15(16)6-2-3-7-15)4-5-13(14)20-12-9-21(17,18)10-12/h4-5,8,12H,2-3,6-7,9-10,16H2,1H3
InChIKeyROZHZPHTDHEFRW-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.60
Rot. Bonds4

About 1-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]cyclopentan-1-amine

1-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]cyclopentan-1-amine (PubChem CID 117496257) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 1-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]cyclopentan-1-amine.

Molecular Properties

Compound Name1-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]cyclopentan-1-amine
PubChem CID117496257
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name1-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]cyclopentan-1-amine
SMILESCOc1cc(C2(N)CCCC2)ccc1OC1CS(=O)(=O)C1
InChIInChI=1S/C15H21NO4S/c1-19-14-8-11(15(16)6-2-3-7-15)4-5-13(14)20-12-9-21(17,18)10-12/h4-5,8,12H,2-3,6-7,9-10,16H2,1H3
InChIKeyROZHZPHTDHEFRW-UHFFFAOYSA-N
XLogP1.60
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-methoxy-4-(thietan-3-yloxy)phenyl]cyclopentan-1-amine
CID 117448437
1-[3-methoxy-4-(oxan-3-yloxy)phenyl]cyclopentan-1-amine
CID 117470745
1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]cyclopropan-1-ol
CID 117457854
1-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]cyclohexan-1-amine
CID 117489868
1-[4-methoxy-3-(oxan-3-yloxy)phenyl]cyclobutan-1-amine
CID 117444451
1-(3-methoxy-4-methylphenyl)cycloheptan-1-amine
CID 43146596
1-(3,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-amine
CID 65084119
1-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]-2-methylpropan-2-amine
CID 117482437
1-(4-chloro-3-methoxyphenyl)cyclohexan-1-amine
CID 79700571
1-(3-cyclohexyl-4-methoxyphenyl)cyclopentan-1-amine
CID 117436595
3-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]butan-1-amine
CID 117482439
1-(3-bromo-4-cyclobutyloxyphenyl)cyclopentan-1-amine
CID 117495005

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]cyclopentan-1-amine?
The IUPAC name of 1-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]cyclopentan-1-amine (CID 117496257) is 1-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]cyclopentan-1-amine.
What is the SMILES notation for 1-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]cyclopentan-1-amine?
The canonical SMILES for 1-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]cyclopentan-1-amine is COc1cc(C2(N)CCCC2)ccc1OC1CS(=O)(=O)C1.
What is the InChIKey of 1-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]cyclopentan-1-amine?
The InChIKey is ROZHZPHTDHEFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-19-14-8-11(15(16)6-2-3-7-15)4-5-13(14)20-12-9-21(17,18)10-12/h4-5,8,12H,2-3,6-7,9-10,16H2,1H3.
What are the key properties of 1-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]cyclopentan-1-amine?
1-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]cyclopentan-1-amine has a molecular weight of 311.40 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-dioxothietan-3-yl)oxy-3-methoxyphenyl]cyclopentan-1-amine is sourced from PubChem (CID 117496257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).