(S)-N-[(1R,3'R,5'S)-6-bromo-4'-(difluoromethoxy)-1-(1-ethoxyethenyl)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide

C25H36BrF2NO3S — CID 73331771

IUPAC(S)-N-[(1R,3'R,5'S)-6-bromo-4'-(difluoromethoxy)-1-(1-ethoxyethenyl)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide
SMILESC=C(OCC)[C@]1(N[S@@](=O)C(C)(C)C)c2cc(Br)ccc2CC12C[C@@H](C)C(OC(F)F)[C@@H](C)C2
InChIInChI=1S/C25H36BrF2NO3S/c1-8-31-17(4)25(29-33(30)23(5,6)7)20-11-19(26)10-9-18(20)14-24(25)12-15(2)21(16(3)13-24)32-22(27)28/h9-11,15-16,21-22,29H,4,8,12-14H2,1-3,5-7H3/t15-,16+,21?,24?,25-,33-/m0/s1
InChIKeyFIMRBYVBZSYFTC-UJUIOTRUSA-N
MW548.53 g/mol
LogP6.46
Rot. Bonds7

About (S)-N-[(1R,3'R,5'S)-6-bromo-4'-(difluoromethoxy)-1-(1-ethoxyethenyl)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide

(S)-N-[(1R,3'R,5'S)-6-bromo-4'-(difluoromethoxy)-1-(1-ethoxyethenyl)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide (PubChem CID 73331771) has the molecular formula C25H36BrF2NO3S and a molecular weight of 548.53 g/mol. Its IUPAC name is (S)-N-[(1R,3'R,5'S)-6-bromo-4'-(difluoromethoxy)-1-(1-ethoxyethenyl)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1R,3'R,5'S)-6-bromo-4'-(difluoromethoxy)-1-(1-ethoxyethenyl)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide
PubChem CID73331771
Molecular FormulaC25H36BrF2NO3S
Molecular Weight548.53 g/mol
Exact Mass547.16
IUPAC Name(S)-N-[(1R,3'R,5'S)-6-bromo-4'-(difluoromethoxy)-1-(1-ethoxyethenyl)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide
SMILESC=C(OCC)[C@]1(N[S@@](=O)C(C)(C)C)c2cc(Br)ccc2CC12C[C@@H](C)C(OC(F)F)[C@@H](C)C2
InChIInChI=1S/C25H36BrF2NO3S/c1-8-31-17(4)25(29-33(30)23(5,6)7)20-11-19(26)10-9-18(20)14-24(25)12-15(2)21(16(3)13-24)32-22(27)28/h9-11,15-16,21-22,29H,4,8,12-14H2,1-3,5-7H3/t15-,16+,21?,24?,25-,33-/m0/s1
InChIKeyFIMRBYVBZSYFTC-UJUIOTRUSA-N
XLogP6.46
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.53
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1R,3'R,5'S)-6-bromo-4'-(difluoromethoxy)-1-(1-ethoxyethenyl)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1R,3'R,5'S)-6-bromo-4'-(difluoromethoxy)-1-(1-ethoxyethenyl)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide (CID 73331771) is (S)-N-[(1R,3'R,5'S)-6-bromo-4'-(difluoromethoxy)-1-(1-ethoxyethenyl)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1R,3'R,5'S)-6-bromo-4'-(difluoromethoxy)-1-(1-ethoxyethenyl)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1R,3'R,5'S)-6-bromo-4'-(difluoromethoxy)-1-(1-ethoxyethenyl)-3',5'-dimethylspiro[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)ccc2CC12C[C@@H](C)C(OC(F)F)[C@@H](C)C2.
What is the InChIKey of (S)-N-[(1R,3'R,5'S)-6-bromo-4'-(difluoromethoxy)-1-(1-ethoxyethenyl)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is FIMRBYVBZSYFTC-UJUIOTRUSA-N. The full InChI is InChI=1S/C25H36BrF2NO3S/c1-8-31-17(4)25(29-33(30)23(5,6)7)20-11-19(26)10-9-18(20)14-24(25)12-15(2)21(16(3)13-24)32-22(27)28/h9-11,15-16,21-22,29H,4,8,12-14H2,1-3,5-7H3/t15-,16+,21?,24?,25-,33-/m0/s1.
What are the key properties of (S)-N-[(1R,3'R,5'S)-6-bromo-4'-(difluoromethoxy)-1-(1-ethoxyethenyl)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1R,3'R,5'S)-6-bromo-4'-(difluoromethoxy)-1-(1-ethoxyethenyl)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 548.53 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1R,3'R,5'S)-6-bromo-4'-(difluoromethoxy)-1-(1-ethoxyethenyl)-3',5'-dimethylspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 73331771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).