N-butyl-N-[[4-[3-methylsulfonyl-2-propoxy-5-[(2S,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]butylamino]methoxymethyl]hydroxylamine

C33H52N2O10S — CID 143132577

IUPACN-butyl-N-[[4-[3-methylsulfonyl-2-propoxy-5-[(2S,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]butylamino]methoxymethyl]hydroxylamine
SMILESCCCCN(O)COCNCCCCOc1cc([C@@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(S(C)(=O)=O)c1OCCC
InChIInChI=1S/C33H52N2O10S/c1-7-9-15-35(36)23-42-22-34-14-10-11-17-43-30-20-25(21-31(46(6,37)38)33(30)44-16-8-2)27-13-12-26(45-27)24-18-28(39-3)32(41-5)29(19-24)40-4/h18-21,26-27,34,36H,7-17,22-23H2,1-6H3/t26-,27+/m1/s1
InChIKeyXFAHEOXJCZIGDO-SXOMAYOGSA-N
MW668.85 g/mol
LogP5.67
Rot. Bonds22

About N-butyl-N-[[4-[3-methylsulfonyl-2-propoxy-5-[(2S,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]butylamino]methoxymethyl]hydroxylamine

N-butyl-N-[[4-[3-methylsulfonyl-2-propoxy-5-[(2S,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]butylamino]methoxymethyl]hydroxylamine (PubChem CID 143132577) has the molecular formula C33H52N2O10S and a molecular weight of 668.85 g/mol. Its IUPAC name is N-butyl-N-[[4-[3-methylsulfonyl-2-propoxy-5-[(2S,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]butylamino]methoxymethyl]hydroxylamine.

Molecular Properties

Compound NameN-butyl-N-[[4-[3-methylsulfonyl-2-propoxy-5-[(2S,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]butylamino]methoxymethyl]hydroxylamine
PubChem CID143132577
Molecular FormulaC33H52N2O10S
Molecular Weight668.85 g/mol
Exact Mass668.33
IUPAC NameN-butyl-N-[[4-[3-methylsulfonyl-2-propoxy-5-[(2S,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]butylamino]methoxymethyl]hydroxylamine
SMILESCCCCN(O)COCNCCCCOc1cc([C@@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(S(C)(=O)=O)c1OCCC
InChIInChI=1S/C33H52N2O10S/c1-7-9-15-35(36)23-42-22-34-14-10-11-17-43-30-20-25(21-31(46(6,37)38)33(30)44-16-8-2)27-13-12-26(45-27)24-18-28(39-3)32(41-5)29(19-24)40-4/h18-21,26-27,34,36H,7-17,22-23H2,1-6H3/t26-,27+/m1/s1
InChIKeyXFAHEOXJCZIGDO-SXOMAYOGSA-N
XLogP5.67
TPSA134.25 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.85
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(2R,5S)-2-(3-methoxy-5-methylsulfonyl-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane
CID 14176325
1-butyl-1-hydroxy-3-[3-[2-propoxy-3-propylsulfonyl-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propyl]urea
CID 12044510
1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-one
CID 139747589
N-[2-[2-methoxy-6-methylsulfonyl-4-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethyl]hydroxylamine
CID 22092618
3-[3-[2-(dimethylamino)ethylsulfonyl]-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-ol
CID 18642295
2-[2,3-dipropoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylethanol
CID 15078318
1-[3-methylsulfonyl-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-amine
CID 58753101
2-[2-methoxy-6-methylsulfonyl-4-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanol
CID 12044495
1-[3-methylsulfonyl-2-propoxy-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]ethanamine
CID 139747584
1-[3-(4-bromobutoxy)-2-propoxy-5-[(2R,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one
CID 15078306
3-[2-propoxy-3-propylsulfonyl-5-[5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-1-amine
CID 18467384
(2S)-1-[3-(3-hydroxypropoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-ol
CID 10393192

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[[4-[3-methylsulfonyl-2-propoxy-5-[(2S,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]butylamino]methoxymethyl]hydroxylamine?
The IUPAC name of 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) is N-butyl-N-[[4-[3-methylsulfonyl-2-propoxy-5-[(2S,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]butylamino]methoxymethyl]hydroxylamine.
What is the SMILES notation for N-butyl-N-[[4-[3-methylsulfonyl-2-propoxy-5-[(2S,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]butylamino]methoxymethyl]hydroxylamine?
The canonical SMILES for N-butyl-N-[[4-[3-methylsulfonyl-2-propoxy-5-[(2S,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]butylamino]methoxymethyl]hydroxylamine is CCCCN(O)COCNCCCCOc1cc([C@@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(S(C)(=O)=O)c1OCCC.
What is the InChIKey of N-butyl-N-[[4-[3-methylsulfonyl-2-propoxy-5-[(2S,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]butylamino]methoxymethyl]hydroxylamine?
The InChIKey is XFAHEOXJCZIGDO-SXOMAYOGSA-N. The full InChI is InChI=1S/C33H52N2O10S/c1-7-9-15-35(36)23-42-22-34-14-10-11-17-43-30-20-25(21-31(46(6,37)38)33(30)44-16-8-2)27-13-12-26(45-27)24-18-28(39-3)32(41-5)29(19-24)40-4/h18-21,26-27,34,36H,7-17,22-23H2,1-6H3/t26-,27+/m1/s1.
What are the key properties of N-butyl-N-[[4-[3-methylsulfonyl-2-propoxy-5-[(2S,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]butylamino]methoxymethyl]hydroxylamine?
N-butyl-N-[[4-[3-methylsulfonyl-2-propoxy-5-[(2S,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]butylamino]methoxymethyl]hydroxylamine has a molecular weight of 668.85 g/mol, XLogP of 5.67, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[[4-[3-methylsulfonyl-2-propoxy-5-[(2S,5R)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]butylamino]methoxymethyl]hydroxylamine is sourced from PubChem (CID 143132577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).