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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,5S)-2-(3-methoxy-5-methylsulfonyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane
CID 14176325
1-[3-methylsulfonyl-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-amine
CID 58753101
1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one
CID 139747589
2-[2-methoxy-6-methylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol
CID 12044495
2-[2-methoxy-6-methylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethyl methanesulfonate
CID 12044496
2-[1-[3-methylsulfonyl-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-yl]isoindole-1,3-dione
CID 59901295
N-[2-[2-methoxy-6-methylsulfonyl-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethyl]hydroxylamine
CID 22092618
(2S)-1-[3-(3-hydroxypropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol
CID 10393192
(2R,5R)-2-(3-methoxy-5-methylsulfonyl-4-prop-2-enoxyphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane
CID 67936629
2-[2,3-dipropoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol
CID 15078318
3-[2-propoxy-3-propylsulfonyl-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-amine
CID 18467384
1-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one
CID 18642276

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).