N-[2-[2-methoxy-6-methylsulfonyl-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethyl]hydroxylamine

C23H31NO9S — CID 22092618

IUPACN-[2-[2-methoxy-6-methylsulfonyl-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethyl]hydroxylamine
SMILESCOc1cc(C2CCC(c3cc(OC)c(OCCNO)c(S(C)(=O)=O)c3)O2)cc(OC)c1OC
InChIInChI=1S/C23H31NO9S/c1-28-18-10-14(11-19(29-2)22(18)31-4)16-6-7-17(33-16)15-12-20(30-3)23(32-9-8-24-25)21(13-15)34(5,26)27/h10-13,16-17,24-25H,6-9H2,1-5H3
InChIKeyIJSNOCVTIQPRNA-UHFFFAOYSA-N
MW497.57 g/mol
LogP3.07
Rot. Bonds11

About N-[2-[2-methoxy-6-methylsulfonyl-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethyl]hydroxylamine

N-[2-[2-methoxy-6-methylsulfonyl-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethyl]hydroxylamine (PubChem CID 22092618) has the molecular formula C23H31NO9S and a molecular weight of 497.57 g/mol. Its IUPAC name is N-[2-[2-methoxy-6-methylsulfonyl-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethyl]hydroxylamine.

Molecular Properties

Compound NameN-[2-[2-methoxy-6-methylsulfonyl-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethyl]hydroxylamine
PubChem CID22092618
Molecular FormulaC23H31NO9S
Molecular Weight497.57 g/mol
Exact Mass497.17
IUPAC NameN-[2-[2-methoxy-6-methylsulfonyl-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethyl]hydroxylamine
SMILESCOc1cc(C2CCC(c3cc(OC)c(OCCNO)c(S(C)(=O)=O)c3)O2)cc(OC)c1OC
InChIInChI=1S/C23H31NO9S/c1-28-18-10-14(11-19(29-2)22(18)31-4)16-6-7-17(33-16)15-12-20(30-3)23(32-9-8-24-25)21(13-15)34(5,26)27/h10-13,16-17,24-25H,6-9H2,1-5H3
InChIKeyIJSNOCVTIQPRNA-UHFFFAOYSA-N
XLogP3.07
TPSA121.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-methoxy-6-methylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol
CID 12044495
(2R,5S)-2-(3-methoxy-5-methylsulfonyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane
CID 14176325
2-[2-methoxy-6-methylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethyl methanesulfonate
CID 12044496
(2R,5R)-2-(3-methoxy-5-methylsulfonyl-4-prop-2-enoxyphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane
CID 67936629
1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one
CID 139747589
1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanamine
CID 139747584
1-[3-methylsulfonyl-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-amine
CID 58753101
N-butyl-N-[[4-[3-methylsulfonyl-2-propoxy-5-[(2S,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]butylamino]methoxymethyl]hydroxylamine
CID 143132577
2-[2,3-dipropoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol
CID 15078318
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
1-[3-(2-oxopropylsulfonyl)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one
CID 18642276
2-[(E)-4-[3-methylsulfonyl-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]but-2-enyl]isoindole-1,3-dione
CID 12044522

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-methoxy-6-methylsulfonyl-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethyl]hydroxylamine?
The IUPAC name of N-[2-[2-methoxy-6-methylsulfonyl-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethyl]hydroxylamine (CID 22092618) is N-[2-[2-methoxy-6-methylsulfonyl-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethyl]hydroxylamine.
What is the SMILES notation for N-[2-[2-methoxy-6-methylsulfonyl-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethyl]hydroxylamine?
The canonical SMILES for N-[2-[2-methoxy-6-methylsulfonyl-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethyl]hydroxylamine is COc1cc(C2CCC(c3cc(OC)c(OCCNO)c(S(C)(=O)=O)c3)O2)cc(OC)c1OC.
What is the InChIKey of N-[2-[2-methoxy-6-methylsulfonyl-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethyl]hydroxylamine?
The InChIKey is IJSNOCVTIQPRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO9S/c1-28-18-10-14(11-19(29-2)22(18)31-4)16-6-7-17(33-16)15-12-20(30-3)23(32-9-8-24-25)21(13-15)34(5,26)27/h10-13,16-17,24-25H,6-9H2,1-5H3.
What are the key properties of N-[2-[2-methoxy-6-methylsulfonyl-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethyl]hydroxylamine?
N-[2-[2-methoxy-6-methylsulfonyl-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethyl]hydroxylamine has a molecular weight of 497.57 g/mol, XLogP of 3.07, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-methoxy-6-methylsulfonyl-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethyl]hydroxylamine is sourced from PubChem (CID 22092618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).