aminosulfanyl 2-(hydroxymethyl)-4-[(1R)-1-[[(1R,2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]ethyl]benzoate

C22H23F3N2O5S — CID 88965237

IUPACaminosulfanyl 2-(hydroxymethyl)-4-[(1R)-1-[[(1R,2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]ethyl]benzoate
SMILESC[C@@H](NC(=O)[C@@H]1C[C@@]1(C)c1ccc(OC(F)(F)F)cc1)c1ccc(C(=O)OSN)c(CO)c1
InChIInChI=1S/C22H23F3N2O5S/c1-12(13-3-8-17(14(9-13)11-28)20(30)32-33-26)27-19(29)18-10-21(18,2)15-4-6-16(7-5-15)31-22(23,24)25/h3-9,12,18,28H,10-11,26H2,1-2H3,(H,27,29)/t12-,18+,21+/m1/s1
InChIKeyUWMOXFPNFVKKSP-NWXLUKJOSA-N
MW484.50 g/mol
LogP3.91
Rot. Bonds8

About aminosulfanyl 2-(hydroxymethyl)-4-[(1R)-1-[[(1R,2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]ethyl]benzoate

aminosulfanyl 2-(hydroxymethyl)-4-[(1R)-1-[[(1R,2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]ethyl]benzoate (PubChem CID 88965237) has the molecular formula C22H23F3N2O5S and a molecular weight of 484.50 g/mol. Its IUPAC name is aminosulfanyl 2-(hydroxymethyl)-4-[(1R)-1-[[(1R,2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Nameaminosulfanyl 2-(hydroxymethyl)-4-[(1R)-1-[[(1R,2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]ethyl]benzoate
PubChem CID88965237
Molecular FormulaC22H23F3N2O5S
Molecular Weight484.50 g/mol
Exact Mass484.13
IUPAC Nameaminosulfanyl 2-(hydroxymethyl)-4-[(1R)-1-[[(1R,2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]ethyl]benzoate
SMILESC[C@@H](NC(=O)[C@@H]1C[C@@]1(C)c1ccc(OC(F)(F)F)cc1)c1ccc(C(=O)OSN)c(CO)c1
InChIInChI=1S/C22H23F3N2O5S/c1-12(13-3-8-17(14(9-13)11-28)20(30)32-33-26)27-19(29)18-10-21(18,2)15-4-6-16(7-5-15)31-22(23,24)25/h3-9,12,18,28H,10-11,26H2,1-2H3,(H,27,29)/t12-,18+,21+/m1/s1
InChIKeyUWMOXFPNFVKKSP-NWXLUKJOSA-N
XLogP3.91
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze aminosulfanyl 2-(hydroxymethyl)-4-[(1R)-1-[[(1R,2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]ethyl]benzoate with MolForge

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Related Compounds

(1R)-N-[1-[3-ethyl-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 11855167
ethoxy-[2-methyl-4-[(1R)-1-[[2-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]cyclopropanecarbonyl]amino]ethyl]phenyl]azanium
CID 143348406
(2S,5R)-5-(aminomethyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]oxolane-2-carboxamide
CID 120786152
trans-(1S,2S)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 66555470
(1R)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]cyclopropane-1-carboxamide
CID 44816706
N-[1-(3-chlorophenyl)ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 46490982
2,2-bis[4-(trifluoromethoxy)phenyl]cyclopropane-1-carbohydrazide
CID 163323833
trans-(1S,2S)-2-methyl-N-[(1R)-1-[5-[(1-methylcyclopropyl)methoxy]-2-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 67290425
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 26111659
(3S)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]oxolane-3-carboxamide
CID 94824757
2-chloro-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 95241388
(3S,4R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 46215623

Frequently Asked Questions

What is the IUPAC name of aminosulfanyl 2-(hydroxymethyl)-4-[(1R)-1-[[(1R,2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]ethyl]benzoate?
The IUPAC name of aminosulfanyl 2-(hydroxymethyl)-4-[(1R)-1-[[(1R,2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]ethyl]benzoate (CID 88965237) is aminosulfanyl 2-(hydroxymethyl)-4-[(1R)-1-[[(1R,2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]ethyl]benzoate.
What is the SMILES notation for aminosulfanyl 2-(hydroxymethyl)-4-[(1R)-1-[[(1R,2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]ethyl]benzoate?
The canonical SMILES for aminosulfanyl 2-(hydroxymethyl)-4-[(1R)-1-[[(1R,2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]ethyl]benzoate is C[C@@H](NC(=O)[C@@H]1C[C@@]1(C)c1ccc(OC(F)(F)F)cc1)c1ccc(C(=O)OSN)c(CO)c1.
What is the InChIKey of aminosulfanyl 2-(hydroxymethyl)-4-[(1R)-1-[[(1R,2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]ethyl]benzoate?
The InChIKey is UWMOXFPNFVKKSP-NWXLUKJOSA-N. The full InChI is InChI=1S/C22H23F3N2O5S/c1-12(13-3-8-17(14(9-13)11-28)20(30)32-33-26)27-19(29)18-10-21(18,2)15-4-6-16(7-5-15)31-22(23,24)25/h3-9,12,18,28H,10-11,26H2,1-2H3,(H,27,29)/t12-,18+,21+/m1/s1.
What are the key properties of aminosulfanyl 2-(hydroxymethyl)-4-[(1R)-1-[[(1R,2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]ethyl]benzoate?
aminosulfanyl 2-(hydroxymethyl)-4-[(1R)-1-[[(1R,2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]ethyl]benzoate has a molecular weight of 484.50 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for aminosulfanyl 2-(hydroxymethyl)-4-[(1R)-1-[[(1R,2R)-2-methyl-2-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 88965237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).