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

C22H29F3N2O4S — CID 11540130

IUPACN-[(1S,3R)-5-(methanesulfonamido)-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)phenoxy]propanamide
SMILESCC(C)(Oc1cccc(C(F)(F)F)c1)C(=O)NC1[C@@H]2CC3C[C@H]1CC(NS(C)(=O)=O)(C3)C2
InChIInChI=1S/C22H29F3N2O4S/c1-20(2,31-17-6-4-5-16(9-17)22(23,24)25)19(28)26-18-14-7-13-8-15(18)12-21(10-13,11-14)27-32(3,29)30/h4-6,9,13-15,18,27H,7-8,10-12H2,1-3H3,(H,26,28)/t13?,14-,15+,18?,21?
InChIKeyURTNSKHDTZZUHQ-DJASPMHUSA-N
MW474.55 g/mol
LogP3.48
Rot. Bonds6

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

N-[(1S,3R)-5-(methanesulfonamido)-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)phenoxy]propanamide (PubChem CID 11540130) has the molecular formula C22H29F3N2O4S and a molecular weight of 474.55 g/mol. Its IUPAC name is N-[(1S,3R)-5-(methanesulfonamido)-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)phenoxy]propanamide.

Molecular Properties

Compound NameN-[(1S,3R)-5-(methanesulfonamido)-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)phenoxy]propanamide
PubChem CID11540130
Molecular FormulaC22H29F3N2O4S
Molecular Weight474.55 g/mol
Exact Mass474.18
IUPAC NameN-[(1S,3R)-5-(methanesulfonamido)-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)phenoxy]propanamide
SMILESCC(C)(Oc1cccc(C(F)(F)F)c1)C(=O)NC1[C@@H]2CC3C[C@H]1CC(NS(C)(=O)=O)(C3)C2
InChIInChI=1S/C22H29F3N2O4S/c1-20(2,31-17-6-4-5-16(9-17)22(23,24)25)19(28)26-18-14-7-13-8-15(18)12-21(10-13,11-14)27-32(3,29)30/h4-6,9,13-15,18,27H,7-8,10-12H2,1-3H3,(H,26,28)/t13?,14-,15+,18?,21?
InChIKeyURTNSKHDTZZUHQ-DJASPMHUSA-N
XLogP3.48
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[(1R,3S)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]-2-[3-(trifluoromethyl)phenoxy]propanamide
CID 59684667
N-[(1S,3R)-5-amino-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)phenoxy]propanamide
CID 59684653
N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-(3-methylphenoxy)propanamide
CID 59684649
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
2-(4-chloro-2-methylphenoxy)-2-methyl-N-[(1S,3R)-5-[(4-methylphenyl)sulfonylamino]-2-adamantyl]propanamide
CID 59684609
[4-[[2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propanoyl]amino]-1-adamantyl] hydrogen carbonate
CID 90300825
N-[(1R,3S)-5-amino-2-adamantyl]-2-methyl-2-(2-methylphenoxy)propanamide
CID 59684601
4-[[2-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanoyl]amino]adamantane-1-carboxylic acid
CID 69436285
4-[[2-(4-aminophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 11581516
4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 11545617

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-5-(methanesulfonamido)-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)phenoxy]propanamide?
The IUPAC name of N-[(1S,3R)-5-(methanesulfonamido)-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)phenoxy]propanamide (CID 11540130) is N-[(1S,3R)-5-(methanesulfonamido)-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)phenoxy]propanamide.
What is the SMILES notation for N-[(1S,3R)-5-(methanesulfonamido)-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)phenoxy]propanamide?
The canonical SMILES for N-[(1S,3R)-5-(methanesulfonamido)-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)phenoxy]propanamide is CC(C)(Oc1cccc(C(F)(F)F)c1)C(=O)NC1[C@@H]2CC3C[C@H]1CC(NS(C)(=O)=O)(C3)C2.
What is the InChIKey of N-[(1S,3R)-5-(methanesulfonamido)-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)phenoxy]propanamide?
The InChIKey is URTNSKHDTZZUHQ-DJASPMHUSA-N. The full InChI is InChI=1S/C22H29F3N2O4S/c1-20(2,31-17-6-4-5-16(9-17)22(23,24)25)19(28)26-18-14-7-13-8-15(18)12-21(10-13,11-14)27-32(3,29)30/h4-6,9,13-15,18,27H,7-8,10-12H2,1-3H3,(H,26,28)/t13?,14-,15+,18?,21?.
What are the key properties of N-[(1S,3R)-5-(methanesulfonamido)-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)phenoxy]propanamide?
N-[(1S,3R)-5-(methanesulfonamido)-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)phenoxy]propanamide has a molecular weight of 474.55 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-5-(methanesulfonamido)-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)phenoxy]propanamide is sourced from PubChem (CID 11540130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).