ethane;3-fluorobenzenesulfinamide;trans-(1S,2S)-N-[(1-methylimidazol-2-yl)methyl]-2-phenyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxamide

C33H39FN4O2S — CID 142111443

About ethane;3-fluorobenzenesulfinamide;trans-(1S,2S)-N-[(1-methylimidazol-2-yl)methyl]-2-phenyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxamide

ethane;3-fluorobenzenesulfinamide;trans-(1S,2S)-N-[(1-methylimidazol-2-yl)methyl]-2-phenyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxamide (PubChem CID 142111443) has the molecular formula C33H39FN4O2S and a molecular weight of 574.77 g/mol. Its IUPAC name is ethane;3-fluorobenzenesulfinamide;trans-(1S,2S)-N-[(1-methylimidazol-2-yl)methyl]-2-phenyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: ethane;3-fluorobenzenesulfinamide;trans-(1S,2S)-N-[(1-methylimidazol-2-yl)methyl]-2-phenyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxamide
• PubChem CID: 142111443
• Molecular Formula: C33H39FN4O2S
• Molecular Weight: 574.77 g/mol
• Exact Mass: 574.28
• IUPAC Name: ethane;3-fluorobenzenesulfinamide;trans-(1S,2S)-N-[(1-methylimidazol-2-yl)methyl]-2-phenyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxamide
• SMILES: CC.Cn1ccnc1CN(C(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccc2c(c1)CCCC2.NS(=O)c1cccc(F)c1
• InChI: InChI=1S/C25H27N3O.C6H6FNOS.C2H6/c1-27-14-13-26-24(27)17-28(21-12-11-18-7-5-6-10-20(18)15-21)25(29)23-16-22(23)19-8-3-2-4-9-19;7-5-2-1-3-6(4-5)10(8)9;1-2/h2-4,8-9,11-15,22-23H,5-7,10,16-17H2,1H3;1-4H,8H2;1-2H3/t22-,23+;;/m1../s1
• InChIKey: LBHGPJOGMINWDQ-NREMKMRBSA-N
• XLogP: 6.47
• TPSA: 81.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.77
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethane;3-fluorobenzenesulfinamide;trans-(1S,2S)-N-[(1-methylimidazol-2-yl)methyl]-2-phenyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxamide?

The IUPAC name of ethane;3-fluorobenzenesulfinamide;trans-(1S,2S)-N-[(1-methylimidazol-2-yl)methyl]-2-phenyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxamide (CID 142111443) is ethane;3-fluorobenzenesulfinamide;trans-(1S,2S)-N-[(1-methylimidazol-2-yl)methyl]-2-phenyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for ethane;3-fluorobenzenesulfinamide;trans-(1S,2S)-N-[(1-methylimidazol-2-yl)methyl]-2-phenyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxamide?

The canonical SMILES for ethane;3-fluorobenzenesulfinamide;trans-(1S,2S)-N-[(1-methylimidazol-2-yl)methyl]-2-phenyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxamide is CC.Cn1ccnc1CN(C(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccc2c(c1)CCCC2.NS(=O)c1cccc(F)c1.

What is the InChIKey of ethane;3-fluorobenzenesulfinamide;trans-(1S,2S)-N-[(1-methylimidazol-2-yl)methyl]-2-phenyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxamide?

The InChIKey is LBHGPJOGMINWDQ-NREMKMRBSA-N. The full InChI is InChI=1S/C25H27N3O.C6H6FNOS.C2H6/c1-27-14-13-26-24(27)17-28(21-12-11-18-7-5-6-10-20(18)15-21)25(29)23-16-22(23)19-8-3-2-4-9-19;7-5-2-1-3-6(4-5)10(8)9;1-2/h2-4,8-9,11-15,22-23H,5-7,10,16-17H2,1H3;1-4H,8H2;1-2H3/t22-,23+;;/m1../s1.

What are the key properties of ethane;3-fluorobenzenesulfinamide;trans-(1S,2S)-N-[(1-methylimidazol-2-yl)methyl]-2-phenyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxamide?

ethane;3-fluorobenzenesulfinamide;trans-(1S,2S)-N-[(1-methylimidazol-2-yl)methyl]-2-phenyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxamide has a molecular weight of 574.77 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-fluorobenzenesulfinamide;trans-(1S,2S)-N-[(1-methylimidazol-2-yl)methyl]-2-phenyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 142111443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).