2-methyl-N-[(1R,3S)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]-2-[3-(trifluoromethyl)phenoxy]propanamide

C28H33F3N2O4S — CID 59684667

IUPAC2-methyl-N-[(1R,3S)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]-2-[3-(trifluoromethyl)phenoxy]propanamide
SMILESCc1ccc(S(=O)(=O)NC23CC4C[C@H](C2)C(NC(=O)C(C)(C)Oc2cccc(C(F)(F)F)c2)[C@@H](C4)C3)cc1
InChIInChI=1S/C28H33F3N2O4S/c1-17-7-9-23(10-8-17)38(35,36)33-27-14-18-11-19(15-27)24(20(12-18)16-27)32-25(34)26(2,3)37-22-6-4-5-21(13-22)28(29,30)31/h4-10,13,18-20,24,33H,11-12,14-16H2,1-3H3,(H,32,34)/t18?,19-,20+,24?,27?
InChIKeyQAUPMLWRYSFDCZ-ZMMIQOSMSA-N
MW550.64 g/mol
LogP5.21
Rot. Bonds7

About 2-methyl-N-[(1R,3S)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]-2-[3-(trifluoromethyl)phenoxy]propanamide

2-methyl-N-[(1R,3S)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]-2-[3-(trifluoromethyl)phenoxy]propanamide (PubChem CID 59684667) has the molecular formula C28H33F3N2O4S and a molecular weight of 550.64 g/mol. Its IUPAC name is 2-methyl-N-[(1R,3S)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]-2-[3-(trifluoromethyl)phenoxy]propanamide.

Molecular Properties

Compound Name2-methyl-N-[(1R,3S)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]-2-[3-(trifluoromethyl)phenoxy]propanamide
PubChem CID59684667
Molecular FormulaC28H33F3N2O4S
Molecular Weight550.64 g/mol
Exact Mass550.21
IUPAC Name2-methyl-N-[(1R,3S)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]-2-[3-(trifluoromethyl)phenoxy]propanamide
SMILESCc1ccc(S(=O)(=O)NC23CC4C[C@H](C2)C(NC(=O)C(C)(C)Oc2cccc(C(F)(F)F)c2)[C@@H](C4)C3)cc1
InChIInChI=1S/C28H33F3N2O4S/c1-17-7-9-23(10-8-17)38(35,36)33-27-14-18-11-19(15-27)24(20(12-18)16-27)32-25(34)26(2,3)37-22-6-4-5-21(13-22)28(29,30)31/h4-10,13,18-20,24,33H,11-12,14-16H2,1-3H3,(H,32,34)/t18?,19-,20+,24?,27?
InChIKeyQAUPMLWRYSFDCZ-ZMMIQOSMSA-N
XLogP5.21
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.64
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S,3R)-5-(methanesulfonamido)-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)phenoxy]propanamide
CID 11540130
N-[(1S,3R)-5-amino-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)phenoxy]propanamide
CID 59684653
2-(4-chloro-2-methylphenoxy)-2-methyl-N-[(1S,3R)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]propanamide
CID 59684609
N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-(3-methylphenoxy)propanamide
CID 59684649
N-(4-acetyl-1-adamantyl)-4-methylbenzenesulfonamide
CID 140839082
4-[[2-(3-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 174792015
N-[(1S,3R)-5-acetamido-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide
CID 59684645
N-[(1R,3S)-5-amino-2-adamantyl]-2-[2-chloro-3-(trifluoromethyl)phenoxy]-2-methylpropanamide
CID 59684632
N-[(1R,3S)-5-amino-2-adamantyl]-2-methyl-2-(2-methylphenoxy)propanamide
CID 59684601
N-(2-adamantyl)-2-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 71246911
[4-[[2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate
CID 90300825
[3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
CID 11243986

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1R,3S)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]-2-[3-(trifluoromethyl)phenoxy]propanamide?
The IUPAC name of 2-methyl-N-[(1R,3S)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]-2-[3-(trifluoromethyl)phenoxy]propanamide (CID 59684667) is 2-methyl-N-[(1R,3S)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]-2-[3-(trifluoromethyl)phenoxy]propanamide.
What is the SMILES notation for 2-methyl-N-[(1R,3S)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]-2-[3-(trifluoromethyl)phenoxy]propanamide?
The canonical SMILES for 2-methyl-N-[(1R,3S)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]-2-[3-(trifluoromethyl)phenoxy]propanamide is Cc1ccc(S(=O)(=O)NC23CC4C[C@H](C2)C(NC(=O)C(C)(C)Oc2cccc(C(F)(F)F)c2)[C@@H](C4)C3)cc1.
What is the InChIKey of 2-methyl-N-[(1R,3S)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]-2-[3-(trifluoromethyl)phenoxy]propanamide?
The InChIKey is QAUPMLWRYSFDCZ-ZMMIQOSMSA-N. The full InChI is InChI=1S/C28H33F3N2O4S/c1-17-7-9-23(10-8-17)38(35,36)33-27-14-18-11-19(15-27)24(20(12-18)16-27)32-25(34)26(2,3)37-22-6-4-5-21(13-22)28(29,30)31/h4-10,13,18-20,24,33H,11-12,14-16H2,1-3H3,(H,32,34)/t18?,19-,20+,24?,27?.
What are the key properties of 2-methyl-N-[(1R,3S)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]-2-[3-(trifluoromethyl)phenoxy]propanamide?
2-methyl-N-[(1R,3S)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]-2-[3-(trifluoromethyl)phenoxy]propanamide has a molecular weight of 550.64 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1R,3S)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]-2-[3-(trifluoromethyl)phenoxy]propanamide is sourced from PubChem (CID 59684667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).