(3S)-N-[6-[(1R)-1-(cyclopropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide

C26H32F3N3O3S — CID 11548173

About (3S)-N-[6-[(1R)-1-(cyclopropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide

(3S)-N-[6-[(1R)-1-(cyclopropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide (PubChem CID 11548173) has the molecular formula C26H32F3N3O3S and a molecular weight of 523.62 g/mol. Its IUPAC name is (3S)-N-[6-[(1R)-1-(cyclopropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide.

Molecular Properties

• Compound Name: (3S)-N-[6-[(1R)-1-(cyclopropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
• PubChem CID: 11548173
• Molecular Formula: C26H32F3N3O3S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.21
• IUPAC Name: (3S)-N-[6-[(1R)-1-(cyclopropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
• SMILES: C[C@@H](CC(=O)NC1CCCc2cc([C@@H](C)NC3CC3)ccc21)NS(=O)(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H32F3N3O3S/c1-16(32-36(34,35)22-7-4-6-20(15-22)26(27,28)29)13-25(33)31-24-8-3-5-19-14-18(9-12-23(19)24)17(2)30-21-10-11-21/h4,6-7,9,12,14-17,21,24,30,32H,3,5,8,10-11,13H2,1-2H3,(H,31,33)/t16-,17+,24?/m0/s1
• InChIKey: LRWWTBGOPZBMEX-HSQXHLSASA-N
• XLogP: 4.77
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[6-[(1R)-1-(cyclopropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide?

The IUPAC name of (3S)-N-[6-[(1R)-1-(cyclopropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide (CID 11548173) is (3S)-N-[6-[(1R)-1-(cyclopropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide.

What is the SMILES notation for (3S)-N-[6-[(1R)-1-(cyclopropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide?

The canonical SMILES for (3S)-N-[6-[(1R)-1-(cyclopropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide is C[C@@H](CC(=O)NC1CCCc2cc([C@@H](C)NC3CC3)ccc21)NS(=O)(=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of (3S)-N-[6-[(1R)-1-(cyclopropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide?

The InChIKey is LRWWTBGOPZBMEX-HSQXHLSASA-N. The full InChI is InChI=1S/C26H32F3N3O3S/c1-16(32-36(34,35)22-7-4-6-20(15-22)26(27,28)29)13-25(33)31-24-8-3-5-19-14-18(9-12-23(19)24)17(2)30-21-10-11-21/h4,6-7,9,12,14-17,21,24,30,32H,3,5,8,10-11,13H2,1-2H3,(H,31,33)/t16-,17+,24?/m0/s1.

What are the key properties of (3S)-N-[6-[(1R)-1-(cyclopropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide?

(3S)-N-[6-[(1R)-1-(cyclopropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide has a molecular weight of 523.62 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[6-[(1R)-1-(cyclopropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide is sourced from PubChem (CID 11548173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).