3-[2-propoxy-3-propylsulfonyl-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-amine

C28H41NO8S — CID 18467384

IUPAC3-[2-propoxy-3-propylsulfonyl-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-amine
SMILESCCCOc1c(OCCCN)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CCC
InChIInChI=1S/C28H41NO8S/c1-6-12-36-28-25(35-13-8-11-29)17-20(18-26(28)38(30,31)14-7-2)22-10-9-21(37-22)19-15-23(32-3)27(34-5)24(16-19)33-4/h15-18,21-22H,6-14,29H2,1-5H3
InChIKeyHWYOMUASXMOZMT-UHFFFAOYSA-N
MW551.70 g/mol
LogP5.01
Rot. Bonds15

About 3-[2-propoxy-3-propylsulfonyl-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-amine

3-[2-propoxy-3-propylsulfonyl-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-amine (PubChem CID 18467384) has the molecular formula C28H41NO8S and a molecular weight of 551.70 g/mol. Its IUPAC name is 3-[2-propoxy-3-propylsulfonyl-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-amine.

Molecular Properties

Compound Name3-[2-propoxy-3-propylsulfonyl-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-amine
PubChem CID18467384
Molecular FormulaC28H41NO8S
Molecular Weight551.70 g/mol
Exact Mass551.26
IUPAC Name3-[2-propoxy-3-propylsulfonyl-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-amine
SMILESCCCOc1c(OCCCN)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CCC
InChIInChI=1S/C28H41NO8S/c1-6-12-36-28-25(35-13-8-11-29)17-20(18-26(28)38(30,31)14-7-2)22-10-9-21(37-22)19-15-23(32-3)27(34-5)24(16-19)33-4/h15-18,21-22H,6-14,29H2,1-5H3
InChIKeyHWYOMUASXMOZMT-UHFFFAOYSA-N
XLogP5.01
TPSA115.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.70
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 3-[2-propoxy-3-propylsulfonyl-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-amine?
The IUPAC name of 3-[2-propoxy-3-propylsulfonyl-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-amine (CID 18467384) is 3-[2-propoxy-3-propylsulfonyl-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-amine.
What is the SMILES notation for 3-[2-propoxy-3-propylsulfonyl-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-amine?
The canonical SMILES for 3-[2-propoxy-3-propylsulfonyl-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-amine is CCCOc1c(OCCCN)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CCC.
What is the InChIKey of 3-[2-propoxy-3-propylsulfonyl-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-amine?
The InChIKey is HWYOMUASXMOZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO8S/c1-6-12-36-28-25(35-13-8-11-29)17-20(18-26(28)38(30,31)14-7-2)22-10-9-21(37-22)19-15-23(32-3)27(34-5)24(16-19)33-4/h15-18,21-22H,6-14,29H2,1-5H3.
What are the key properties of 3-[2-propoxy-3-propylsulfonyl-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-amine?
3-[2-propoxy-3-propylsulfonyl-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-amine has a molecular weight of 551.70 g/mol, XLogP of 5.01, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-propoxy-3-propylsulfonyl-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-amine is sourced from PubChem (CID 18467384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).