1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]propan-2-amine

C14H20ClNO4S — CID 61057801

IUPAC1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]propan-2-amine
SMILESCOc1cc(CC(C)N)cc(Cl)c1OC1CCS(=O)(=O)C1
InChIInChI=1S/C14H20ClNO4S/c1-9(16)5-10-6-12(15)14(13(7-10)19-2)20-11-3-4-21(17,18)8-11/h6-7,9,11H,3-5,8,16H2,1-2H3
InChIKeyLWGJVWVGTSFQJP-UHFFFAOYSA-N
MW333.84 g/mol
LogP1.80
Rot. Bonds5

About 1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]propan-2-amine

1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]propan-2-amine (PubChem CID 61057801) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is 1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]propan-2-amine
PubChem CID61057801
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Name1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]propan-2-amine
SMILESCOc1cc(CC(C)N)cc(Cl)c1OC1CCS(=O)(=O)C1
InChIInChI=1S/C14H20ClNO4S/c1-9(16)5-10-6-12(15)14(13(7-10)19-2)20-11-3-4-21(17,18)8-11/h6-7,9,11H,3-5,8,16H2,1-2H3
InChIKeyLWGJVWVGTSFQJP-UHFFFAOYSA-N
XLogP1.80
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(bromomethyl)-2-chloro-6-methoxyphenoxy]thiolane 1,1-dioxide
CID 54914834
2-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]ethanamine
CID 61057142
1-[4-(1,1-dioxothiolan-3-yl)oxy-3,5-dimethylphenyl]propan-2-amine
CID 61057802
1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]propan-2-amine
CID 107692941
1-[4-(1,1-dioxothiolan-3-yl)oxy-3,5-dimethylphenyl]butan-2-amine
CID 61057921
1-(3-chloro-5-methoxy-4-propoxyphenyl)propan-2-amine
CID 54930877
1-(3,4,5-trimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine
CID 71492617
(1S)-1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
CID 113389808
1-[3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxyphenyl]propan-2-amine
CID 60906618
N-[[3,5-dichloro-2-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-2-amine
CID 61057783
1-[3-chloro-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]propan-2-amine
CID 54930700
O-[(3-chloro-4-cyclopentyloxy-5-methoxyphenyl)methyl]hydroxylamine
CID 117432318

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]propan-2-amine?
The IUPAC name of 1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]propan-2-amine (CID 61057801) is 1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]propan-2-amine.
What is the SMILES notation for 1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]propan-2-amine?
The canonical SMILES for 1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]propan-2-amine is COc1cc(CC(C)N)cc(Cl)c1OC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]propan-2-amine?
The InChIKey is LWGJVWVGTSFQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-9(16)5-10-6-12(15)14(13(7-10)19-2)20-11-3-4-21(17,18)8-11/h6-7,9,11H,3-5,8,16H2,1-2H3.
What are the key properties of 1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]propan-2-amine?
1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]propan-2-amine has a molecular weight of 333.84 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]propan-2-amine is sourced from PubChem (CID 61057801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).