N-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(4-fluorophenyl)hex-5-en-3-yl]-2-methylpropane-2-sulfinamide

C24H32BrFN2OS — CID 68731785

About N-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(4-fluorophenyl)hex-5-en-3-yl]-2-methylpropane-2-sulfinamide

N-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(4-fluorophenyl)hex-5-en-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 68731785) has the molecular formula C24H32BrFN2OS and a molecular weight of 495.50 g/mol. Its IUPAC name is N-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(4-fluorophenyl)hex-5-en-3-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: N-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(4-fluorophenyl)hex-5-en-3-yl]-2-methylpropane-2-sulfinamide
• PubChem CID: 68731785
• Molecular Formula: C24H32BrFN2OS
• Molecular Weight: 495.50 g/mol
• Exact Mass: 494.14
• IUPAC Name: N-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(4-fluorophenyl)hex-5-en-3-yl]-2-methylpropane-2-sulfinamide
• SMILES: C=CCC(CCN[C@@H](C)c1ccc(Br)cc1)(NS(=O)C(C)(C)C)c1ccc(F)cc1
• InChI: InChI=1S/C24H32BrFN2OS/c1-6-15-24(28-30(29)23(3,4)5,20-9-13-22(26)14-10-20)16-17-27-18(2)19-7-11-21(25)12-8-19/h6-14,18,27-28H,1,15-17H2,2-5H3/t18-,24?,30?/m0/s1
• InChIKey: DEYZTGWGZZEQLY-CJDJHMNFSA-N
• XLogP: 6.15
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.50
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(4-fluorophenyl)hex-5-en-3-yl]-2-methylpropane-2-sulfinamide?

The IUPAC name of N-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(4-fluorophenyl)hex-5-en-3-yl]-2-methylpropane-2-sulfinamide (CID 68731785) is N-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(4-fluorophenyl)hex-5-en-3-yl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for N-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(4-fluorophenyl)hex-5-en-3-yl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for N-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(4-fluorophenyl)hex-5-en-3-yl]-2-methylpropane-2-sulfinamide is C=CCC(CCN[C@@H](C)c1ccc(Br)cc1)(NS(=O)C(C)(C)C)c1ccc(F)cc1.

What is the InChIKey of N-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(4-fluorophenyl)hex-5-en-3-yl]-2-methylpropane-2-sulfinamide?

The InChIKey is DEYZTGWGZZEQLY-CJDJHMNFSA-N. The full InChI is InChI=1S/C24H32BrFN2OS/c1-6-15-24(28-30(29)23(3,4)5,20-9-13-22(26)14-10-20)16-17-27-18(2)19-7-11-21(25)12-8-19/h6-14,18,27-28H,1,15-17H2,2-5H3/t18-,24?,30?/m0/s1.

What are the key properties of N-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(4-fluorophenyl)hex-5-en-3-yl]-2-methylpropane-2-sulfinamide?

N-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(4-fluorophenyl)hex-5-en-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 495.50 g/mol, XLogP of 6.15, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]-3-(4-fluorophenyl)hex-5-en-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 68731785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).