N-[(2S)-1-[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide

C28H34F3N5O2S — CID 11548600

IUPACN-[(2S)-1-[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESC[C@@H](Cc1cn([C@@H]2CCCc3cc(CNC4CCCC4)ccc32)nn1)NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H34F3N5O2S/c1-19(34-39(37,38)25-10-5-7-22(16-25)28(29,30)31)14-24-18-36(35-33-24)27-11-4-6-21-15-20(12-13-26(21)27)17-32-23-8-2-3-9-23/h5,7,10,12-13,15-16,18-19,23,27,32,34H,2-4,6,8-9,11,14,17H2,1H3/t19-,27+/m0/s1
InChIKeyLLYJIPBGGSTZDT-UZTOHYMASA-N
MW561.67 g/mol
LogP5.16
Rot. Bonds9

About N-[(2S)-1-[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide

N-[(2S)-1-[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 11548600) has the molecular formula C28H34F3N5O2S and a molecular weight of 561.67 g/mol. Its IUPAC name is N-[(2S)-1-[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID11548600
Molecular FormulaC28H34F3N5O2S
Molecular Weight561.67 g/mol
Exact Mass561.24
IUPAC NameN-[(2S)-1-[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESC[C@@H](Cc1cn([C@@H]2CCCc3cc(CNC4CCCC4)ccc32)nn1)NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H34F3N5O2S/c1-19(34-39(37,38)25-10-5-7-22(16-25)28(29,30)31)14-24-18-36(35-33-24)27-11-4-6-21-15-20(12-13-26(21)27)17-32-23-8-2-3-9-23/h5,7,10,12-13,15-16,18-19,23,27,32,34H,2-4,6,8-9,11,14,17H2,1H3/t19-,27+/m0/s1
InChIKeyLLYJIPBGGSTZDT-UZTOHYMASA-N
XLogP5.16
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.67
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(2S)-1-[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide (CID 11548600) is N-[(2S)-1-[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-1-[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide is C[C@@H](Cc1cn([C@@H]2CCCc3cc(CNC4CCCC4)ccc32)nn1)NS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(2S)-1-[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LLYJIPBGGSTZDT-UZTOHYMASA-N. The full InChI is InChI=1S/C28H34F3N5O2S/c1-19(34-39(37,38)25-10-5-7-22(16-25)28(29,30)31)14-24-18-36(35-33-24)27-11-4-6-21-15-20(12-13-26(21)27)17-32-23-8-2-3-9-23/h5,7,10,12-13,15-16,18-19,23,27,32,34H,2-4,6,8-9,11,14,17H2,1H3/t19-,27+/m0/s1.
What are the key properties of N-[(2S)-1-[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide?
N-[(2S)-1-[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 561.67 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[1-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]triazol-4-yl]propan-2-yl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 11548600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).