tert-butyl N-[(1R,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamate

C21H25F3N2O5S — CID 164861933

IUPACtert-butyl N-[(1R,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamate
SMILESC[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C21H25F3N2O5S/c1-14(18(15-8-6-5-7-9-15)25-19(27)31-20(2,3)4)26-32(28,29)17-12-10-16(11-13-17)30-21(22,23)24/h5-14,18,26H,1-4H3,(H,25,27)/t14-,18-/m0/s1
InChIKeyQMLBQDJLLDTBBO-KSSFIOAISA-N
MW474.50 g/mol
LogP4.52
Rot. Bonds7

About tert-butyl N-[(1R,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamate

tert-butyl N-[(1R,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamate (PubChem CID 164861933) has the molecular formula C21H25F3N2O5S and a molecular weight of 474.50 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamate
PubChem CID164861933
Molecular FormulaC21H25F3N2O5S
Molecular Weight474.50 g/mol
Exact Mass474.14
IUPAC Nametert-butyl N-[(1R,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamate
SMILESC[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C21H25F3N2O5S/c1-14(18(15-8-6-5-7-9-15)25-19(27)31-20(2,3)4)26-32(28,29)17-12-10-16(11-13-17)30-21(22,23)24/h5-14,18,26H,1-4H3,(H,25,27)/t14-,18-/m0/s1
InChIKeyQMLBQDJLLDTBBO-KSSFIOAISA-N
XLogP4.52
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1R,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamate with MolForge

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Related Compounds

[(1S,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamic acid
CID 170430637
[(1R,2R)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamic acid
CID 170430758
methyl (2R,3R)-3-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 11812387
(3R)-4-phenyl-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoic acid
CID 170430308
N-[(S)-(2-methylcyclopropyl)-phenylmethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164861832
[(2S)-2-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamic acid
CID 170430265
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 56828048
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
tert-butyl N-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718
ethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 163323871
tert-butyl N-[(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-3-methylbutan-2-yl]carbamate
CID 102082029

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamate (CID 164861933) is tert-butyl N-[(1R,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamate is C[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)[C@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1R,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamate?
The InChIKey is QMLBQDJLLDTBBO-KSSFIOAISA-N. The full InChI is InChI=1S/C21H25F3N2O5S/c1-14(18(15-8-6-5-7-9-15)25-19(27)31-20(2,3)4)26-32(28,29)17-12-10-16(11-13-17)30-21(22,23)24/h5-14,18,26H,1-4H3,(H,25,27)/t14-,18-/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamate?
tert-butyl N-[(1R,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamate has a molecular weight of 474.50 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamate is sourced from PubChem (CID 164861933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).