1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanamine

C25H35NO8S — CID 139747584

IUPAC1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanamine
SMILESCCCOc1c(OC(C)N)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1S(C)(=O)=O
InChIInChI=1S/C25H35NO8S/c1-7-10-32-25-22(33-15(2)26)13-17(14-23(25)35(6,27)28)19-9-8-18(34-19)16-11-20(29-3)24(31-5)21(12-16)30-4/h11-15,18-19H,7-10,26H2,1-6H3
InChIKeyOUHQEFGCPKKFEA-UHFFFAOYSA-N
MW509.62 g/mol
LogP4.18
Rot. Bonds11

About 1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanamine

1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanamine (PubChem CID 139747584) has the molecular formula C25H35NO8S and a molecular weight of 509.62 g/mol. Its IUPAC name is 1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanamine.

Molecular Properties

Compound Name1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanamine
PubChem CID139747584
Molecular FormulaC25H35NO8S
Molecular Weight509.62 g/mol
Exact Mass509.21
IUPAC Name1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanamine
SMILESCCCOc1c(OC(C)N)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1S(C)(=O)=O
InChIInChI=1S/C25H35NO8S/c1-7-10-32-25-22(33-15(2)26)13-17(14-23(25)35(6,27)28)19-9-8-18(34-19)16-11-20(29-3)24(31-5)21(12-16)30-4/h11-15,18-19H,7-10,26H2,1-6H3
InChIKeyOUHQEFGCPKKFEA-UHFFFAOYSA-N
XLogP4.18
TPSA115.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.62
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanamine?
The IUPAC name of 1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanamine (CID 139747584) is 1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanamine.
What is the SMILES notation for 1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanamine?
The canonical SMILES for 1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanamine is CCCOc1c(OC(C)N)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1S(C)(=O)=O.
What is the InChIKey of 1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanamine?
The InChIKey is OUHQEFGCPKKFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO8S/c1-7-10-32-25-22(33-15(2)26)13-17(14-23(25)35(6,27)28)19-9-8-18(34-19)16-11-20(29-3)24(31-5)21(12-16)30-4/h11-15,18-19H,7-10,26H2,1-6H3.
What are the key properties of 1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanamine?
1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanamine has a molecular weight of 509.62 g/mol, XLogP of 4.18, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanamine is sourced from PubChem (CID 139747584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).