[(1S,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamic acid

C17H17F3N2O5S — CID 170430637

IUPAC[(1S,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamic acid
SMILESC[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)[C@@H](NC(=O)O)c1ccccc1
InChIInChI=1S/C17H17F3N2O5S/c1-11(15(21-16(23)24)12-5-3-2-4-6-12)22-28(25,26)14-9-7-13(8-10-14)27-17(18,19)20/h2-11,15,21-22H,1H3,(H,23,24)/t11-,15+/m0/s1
InChIKeyRNQHYFDIPMSVQO-XHDPSFHLSA-N
MW418.39 g/mol
LogP3.26
Rot. Bonds7

About [(1S,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamic acid

[(1S,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamic acid (PubChem CID 170430637) has the molecular formula C17H17F3N2O5S and a molecular weight of 418.39 g/mol. Its IUPAC name is [(1S,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamic acid.

Molecular Properties

Compound Name[(1S,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamic acid
PubChem CID170430637
Molecular FormulaC17H17F3N2O5S
Molecular Weight418.39 g/mol
Exact Mass418.08
IUPAC Name[(1S,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamic acid
SMILESC[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)[C@@H](NC(=O)O)c1ccccc1
InChIInChI=1S/C17H17F3N2O5S/c1-11(15(21-16(23)24)12-5-3-2-4-6-12)22-28(25,26)14-9-7-13(8-10-14)27-17(18,19)20/h2-11,15,21-22H,1H3,(H,23,24)/t11-,15+/m0/s1
InChIKeyRNQHYFDIPMSVQO-XHDPSFHLSA-N
XLogP3.26
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2R)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamic acid
CID 170430758
tert-butyl N-[(1R,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamate
CID 164861933
[(2S)-2-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamic acid
CID 170430265
N-[cyano(phenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3869627
N-[1-(2-methoxyphenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 4828145
(3R)-4-phenyl-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoic acid
CID 170430308
N-[(S)-(2-methylcyclopropyl)-phenylmethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164861832
diethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate
CID 3716840
ethyl 3-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoate
CID 2809519
N-[(1S)-1-(furan-2-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 8817714
N-[1-(3-methoxyphenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3341843
2,2,2-trifluoro-N-[4-[(2-methyl-1-phenylpropyl)sulfamoyl]phenyl]acetamide
CID 42960098

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamic acid?
The IUPAC name of [(1S,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamic acid (CID 170430637) is [(1S,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamic acid.
What is the SMILES notation for [(1S,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamic acid?
The canonical SMILES for [(1S,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamic acid is C[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)[C@@H](NC(=O)O)c1ccccc1.
What is the InChIKey of [(1S,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamic acid?
The InChIKey is RNQHYFDIPMSVQO-XHDPSFHLSA-N. The full InChI is InChI=1S/C17H17F3N2O5S/c1-11(15(21-16(23)24)12-5-3-2-4-6-12)22-28(25,26)14-9-7-13(8-10-14)27-17(18,19)20/h2-11,15,21-22H,1H3,(H,23,24)/t11-,15+/m0/s1.
What are the key properties of [(1S,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamic acid?
[(1S,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamic acid has a molecular weight of 418.39 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamic acid is sourced from PubChem (CID 170430637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).