N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide

C26H32FN3O3S — CID 129376535

About N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide

N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide (PubChem CID 129376535) has the molecular formula C26H32FN3O3S and a molecular weight of 485.63 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
• PubChem CID: 129376535
• Molecular Formula: C26H32FN3O3S
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.21
• IUPAC Name: N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
• SMILES: C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)[C@H]1C[C@H]2CC[C@H]1C2
• InChI: InChI=1S/C26H32FN3O3S/c1-18(25-16-19-5-6-20(25)15-19)28-26(31)21-3-2-4-24(17-21)34(32,33)30-13-11-29(12-14-30)23-9-7-22(27)8-10-23/h2-4,7-10,17-20,25H,5-6,11-16H2,1H3,(H,28,31)/t18-,19-,20-,25+/m0/s1
• InChIKey: DAQDCVBXSWKXIK-AJGMTHFWSA-N
• XLogP: 3.89
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide?

The IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide (CID 129376535) is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide.

What is the SMILES notation for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide?

The canonical SMILES for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide is C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)[C@H]1C[C@H]2CC[C@H]1C2.

What is the InChIKey of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide?

The InChIKey is DAQDCVBXSWKXIK-AJGMTHFWSA-N. The full InChI is InChI=1S/C26H32FN3O3S/c1-18(25-16-19-5-6-20(25)15-19)28-26(31)21-3-2-4-24(17-21)34(32,33)30-13-11-29(12-14-30)23-9-7-22(27)8-10-23/h2-4,7-10,17-20,25H,5-6,11-16H2,1H3,(H,28,31)/t18-,19-,20-,25+/m0/s1.

What are the key properties of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide?

N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide has a molecular weight of 485.63 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 129376535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).