(S)-N-[(1S)-6-bromo-1-(1-ethoxyethenyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide

C23H34BrNO3S — CID 58197429

About (S)-N-[(1S)-6-bromo-1-(1-ethoxyethenyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide

(S)-N-[(1S)-6-bromo-1-(1-ethoxyethenyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide (PubChem CID 58197429) has the molecular formula C23H34BrNO3S and a molecular weight of 484.50 g/mol. Its IUPAC name is (S)-N-[(1S)-6-bromo-1-(1-ethoxyethenyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (S)-N-[(1S)-6-bromo-1-(1-ethoxyethenyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide
• PubChem CID: 58197429
• Molecular Formula: C23H34BrNO3S
• Molecular Weight: 484.50 g/mol
• Exact Mass: 483.14
• IUPAC Name: (S)-N-[(1S)-6-bromo-1-(1-ethoxyethenyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide
• SMILES: C=C(OCC)[C@@]1(N[S@@](=O)C(C)(C)C)c2cc(Br)ccc2CC12CCC(OC)CC2
• InChI: InChI=1S/C23H34BrNO3S/c1-7-28-16(2)23(25-29(26)21(3,4)5)20-14-18(24)9-8-17(20)15-22(23)12-10-19(27-6)11-13-22/h8-9,14,19,25H,2,7,10-13,15H2,1,3-6H3/t19?,22?,23-,29+/m1/s1
• InChIKey: XXPIXBYAUQYSQE-ASFJAPDZSA-N
• XLogP: 5.38
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.50
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1S)-6-bromo-1-(1-ethoxyethenyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide?

The IUPAC name of (S)-N-[(1S)-6-bromo-1-(1-ethoxyethenyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide (CID 58197429) is (S)-N-[(1S)-6-bromo-1-(1-ethoxyethenyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (S)-N-[(1S)-6-bromo-1-(1-ethoxyethenyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (S)-N-[(1S)-6-bromo-1-(1-ethoxyethenyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide is C=C(OCC)[C@@]1(N[S@@](=O)C(C)(C)C)c2cc(Br)ccc2CC12CCC(OC)CC2.

What is the InChIKey of (S)-N-[(1S)-6-bromo-1-(1-ethoxyethenyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide?

The InChIKey is XXPIXBYAUQYSQE-ASFJAPDZSA-N. The full InChI is InChI=1S/C23H34BrNO3S/c1-7-28-16(2)23(25-29(26)21(3,4)5)20-14-18(24)9-8-17(20)15-22(23)12-10-19(27-6)11-13-22/h8-9,14,19,25H,2,7,10-13,15H2,1,3-6H3/t19?,22?,23-,29+/m1/s1.

What are the key properties of (S)-N-[(1S)-6-bromo-1-(1-ethoxyethenyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide?

(S)-N-[(1S)-6-bromo-1-(1-ethoxyethenyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 484.50 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-N-[(1S)-6-bromo-1-(1-ethoxyethenyl)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 58197429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).