N-hydroxy-2,3-dimethoxy-6-[propyl-[3-[4-(trifluoromethoxy)phenoxy]butyl]amino]sulfanylbenzamide

C23H29F3N2O6S — CID 142096237

IUPACN-hydroxy-2,3-dimethoxy-6-[propyl-[3-[4-(trifluoromethoxy)phenoxy]butyl]amino]sulfanylbenzamide
SMILESCCCN(CCC(C)Oc1ccc(OC(F)(F)F)cc1)Sc1ccc(OC)c(OC)c1C(=O)NO
InChIInChI=1S/C23H29F3N2O6S/c1-5-13-28(35-19-11-10-18(31-3)21(32-4)20(19)22(29)27-30)14-12-15(2)33-16-6-8-17(9-7-16)34-23(24,25)26/h6-11,15,30H,5,12-14H2,1-4H3,(H,27,29)
InChIKeyPDZISPKSVSVLJW-UHFFFAOYSA-N
MW518.55 g/mol
LogP5.30
Rot. Bonds13

About N-hydroxy-2,3-dimethoxy-6-[propyl-[3-[4-(trifluoromethoxy)phenoxy]butyl]amino]sulfanylbenzamide

N-hydroxy-2,3-dimethoxy-6-[propyl-[3-[4-(trifluoromethoxy)phenoxy]butyl]amino]sulfanylbenzamide (PubChem CID 142096237) has the molecular formula C23H29F3N2O6S and a molecular weight of 518.55 g/mol. Its IUPAC name is N-hydroxy-2,3-dimethoxy-6-[propyl-[3-[4-(trifluoromethoxy)phenoxy]butyl]amino]sulfanylbenzamide.

Molecular Properties

Compound NameN-hydroxy-2,3-dimethoxy-6-[propyl-[3-[4-(trifluoromethoxy)phenoxy]butyl]amino]sulfanylbenzamide
PubChem CID142096237
Molecular FormulaC23H29F3N2O6S
Molecular Weight518.55 g/mol
Exact Mass518.17
IUPAC NameN-hydroxy-2,3-dimethoxy-6-[propyl-[3-[4-(trifluoromethoxy)phenoxy]butyl]amino]sulfanylbenzamide
SMILESCCCN(CCC(C)Oc1ccc(OC(F)(F)F)cc1)Sc1ccc(OC)c(OC)c1C(=O)NO
InChIInChI=1S/C23H29F3N2O6S/c1-5-13-28(35-19-11-10-18(31-3)21(32-4)20(19)22(29)27-30)14-12-15(2)33-16-6-8-17(9-7-16)34-23(24,25)26/h6-11,15,30H,5,12-14H2,1-4H3,(H,27,29)
InChIKeyPDZISPKSVSVLJW-UHFFFAOYSA-N
XLogP5.30
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.55
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[ethyl(propyl)amino]sulfanyl-N-hydroxy-2,3-dimethoxybenzamide
CID 142096155
N-hydroxy-2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfinylbenzamide
CID 142096275
2,3,4-trimethoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 7768109
3,4,5-trimethoxy-N'-[4-(trifluoromethoxy)benzoyl]benzohydrazide
CID 2121805
2,3-dimethoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 24641310
ethyl 2-fluoro-2-[4-(trifluoromethoxy)phenoxy]acetate
CID 113497366
(3R)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 103548217
(3S)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 103548218
4-(trifluoromethoxy)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 41261622
methyl 2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170997187
2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-one
CID 91327387
5-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one
CID 105090002

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2,3-dimethoxy-6-[propyl-[3-[4-(trifluoromethoxy)phenoxy]butyl]amino]sulfanylbenzamide?
The IUPAC name of N-hydroxy-2,3-dimethoxy-6-[propyl-[3-[4-(trifluoromethoxy)phenoxy]butyl]amino]sulfanylbenzamide (CID 142096237) is N-hydroxy-2,3-dimethoxy-6-[propyl-[3-[4-(trifluoromethoxy)phenoxy]butyl]amino]sulfanylbenzamide.
What is the SMILES notation for N-hydroxy-2,3-dimethoxy-6-[propyl-[3-[4-(trifluoromethoxy)phenoxy]butyl]amino]sulfanylbenzamide?
The canonical SMILES for N-hydroxy-2,3-dimethoxy-6-[propyl-[3-[4-(trifluoromethoxy)phenoxy]butyl]amino]sulfanylbenzamide is CCCN(CCC(C)Oc1ccc(OC(F)(F)F)cc1)Sc1ccc(OC)c(OC)c1C(=O)NO.
What is the InChIKey of N-hydroxy-2,3-dimethoxy-6-[propyl-[3-[4-(trifluoromethoxy)phenoxy]butyl]amino]sulfanylbenzamide?
The InChIKey is PDZISPKSVSVLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2O6S/c1-5-13-28(35-19-11-10-18(31-3)21(32-4)20(19)22(29)27-30)14-12-15(2)33-16-6-8-17(9-7-16)34-23(24,25)26/h6-11,15,30H,5,12-14H2,1-4H3,(H,27,29).
What are the key properties of N-hydroxy-2,3-dimethoxy-6-[propyl-[3-[4-(trifluoromethoxy)phenoxy]butyl]amino]sulfanylbenzamide?
N-hydroxy-2,3-dimethoxy-6-[propyl-[3-[4-(trifluoromethoxy)phenoxy]butyl]amino]sulfanylbenzamide has a molecular weight of 518.55 g/mol, XLogP of 5.30, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2,3-dimethoxy-6-[propyl-[3-[4-(trifluoromethoxy)phenoxy]butyl]amino]sulfanylbenzamide is sourced from PubChem (CID 142096237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).