N-[5-[3-[[1-(3,4-dimethoxyphenyl)-3-[2-(trifluoromethyl)phenyl]propyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide

C28H33F3N2O6S — CID 22960420

IUPACN-[5-[3-[[1-(3,4-dimethoxyphenyl)-3-[2-(trifluoromethyl)phenyl]propyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide
SMILESCOc1ccc(C(CCc2ccccc2C(F)(F)F)NCC(O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
InChIInChI=1S/C28H33F3N2O6S/c1-38-26-13-10-20(16-27(26)39-2)23(11-9-19-6-4-5-7-22(19)28(29,30)31)32-17-21(34)14-18-8-12-25(35)24(15-18)33-40(3,36)37/h4-8,10,12-13,15-16,21,23,32-35H,9,11,14,17H2,1-3H3
InChIKeyYASXVKQDNHUQEC-UHFFFAOYSA-N
MW582.64 g/mol
LogP4.67
Rot. Bonds13

About N-[5-[3-[[1-(3,4-dimethoxyphenyl)-3-[2-(trifluoromethyl)phenyl]propyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide

N-[5-[3-[[1-(3,4-dimethoxyphenyl)-3-[2-(trifluoromethyl)phenyl]propyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide (PubChem CID 22960420) has the molecular formula C28H33F3N2O6S and a molecular weight of 582.64 g/mol. Its IUPAC name is N-[5-[3-[[1-(3,4-dimethoxyphenyl)-3-[2-(trifluoromethyl)phenyl]propyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[3-[[1-(3,4-dimethoxyphenyl)-3-[2-(trifluoromethyl)phenyl]propyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide
PubChem CID22960420
Molecular FormulaC28H33F3N2O6S
Molecular Weight582.64 g/mol
Exact Mass582.20
IUPAC NameN-[5-[3-[[1-(3,4-dimethoxyphenyl)-3-[2-(trifluoromethyl)phenyl]propyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide
SMILESCOc1ccc(C(CCc2ccccc2C(F)(F)F)NCC(O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
InChIInChI=1S/C28H33F3N2O6S/c1-38-26-13-10-20(16-27(26)39-2)23(11-9-19-6-4-5-7-22(19)28(29,30)31)32-17-21(34)14-18-8-12-25(35)24(15-18)33-40(3,36)37/h4-8,10,12-13,15-16,21,23,32-35H,9,11,14,17H2,1-3H3
InChIKeyYASXVKQDNHUQEC-UHFFFAOYSA-N
XLogP4.67
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.64
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(2S)-3-[[(1R)-1-(3,4-dimethoxyphenyl)-2-(2-phenylphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide
CID 10188338
N-[5-[3-[[2-(3,4-dichlorophenyl)-1-(3,4-dimethoxyphenyl)ethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide
CID 22960443
N-[5-[(2S)-3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide
CID 11181255
N-[2-hydroxy-5-[2-hydroxy-3-[[1-(3-methoxyphenyl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide
CID 22960390
N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-(7-methoxy-1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide
CID 10142478
N-[2-hydroxy-5-[(2S)-2-hydroxy-3-[[1-[3-(2-hydroxyethoxy)phenyl]-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide
CID 10163979
N-[5-[(1R)-2-[[2-(3,4-dimethoxyphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 69330076
methyl 2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]acetate
CID 145469246
N-[5-[(1R)-2-[[1-(4-fluorophenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 11238318
2-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propanoic acid
CID 19073140
(2R)-2-[[1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]amino]-2-phenylacetic acid
CID 59553641
2-[4-[1-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]phenyl]-N-methylacetamide
CID 19073123

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[[1-(3,4-dimethoxyphenyl)-3-[2-(trifluoromethyl)phenyl]propyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide?
The IUPAC name of N-[5-[3-[[1-(3,4-dimethoxyphenyl)-3-[2-(trifluoromethyl)phenyl]propyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide (CID 22960420) is N-[5-[3-[[1-(3,4-dimethoxyphenyl)-3-[2-(trifluoromethyl)phenyl]propyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[3-[[1-(3,4-dimethoxyphenyl)-3-[2-(trifluoromethyl)phenyl]propyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide?
The canonical SMILES for N-[5-[3-[[1-(3,4-dimethoxyphenyl)-3-[2-(trifluoromethyl)phenyl]propyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide is COc1ccc(C(CCc2ccccc2C(F)(F)F)NCC(O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC.
What is the InChIKey of N-[5-[3-[[1-(3,4-dimethoxyphenyl)-3-[2-(trifluoromethyl)phenyl]propyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide?
The InChIKey is YASXVKQDNHUQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N2O6S/c1-38-26-13-10-20(16-27(26)39-2)23(11-9-19-6-4-5-7-22(19)28(29,30)31)32-17-21(34)14-18-8-12-25(35)24(15-18)33-40(3,36)37/h4-8,10,12-13,15-16,21,23,32-35H,9,11,14,17H2,1-3H3.
What are the key properties of N-[5-[3-[[1-(3,4-dimethoxyphenyl)-3-[2-(trifluoromethyl)phenyl]propyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide?
N-[5-[3-[[1-(3,4-dimethoxyphenyl)-3-[2-(trifluoromethyl)phenyl]propyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide has a molecular weight of 582.64 g/mol, XLogP of 4.67, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[[1-(3,4-dimethoxyphenyl)-3-[2-(trifluoromethyl)phenyl]propyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide is sourced from PubChem (CID 22960420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).