(4S)-4-(3-bromophenyl)-4-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-methyl-5-phenylpentane-2-sulfinamide

C26H25BrF5NO2S — CID 140555719

IUPAC(4S)-4-(3-bromophenyl)-4-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-methyl-5-phenylpentane-2-sulfinamide
SMILESCC(C)(C[C@](Cc1ccccc1)(c1cccc(Br)c1)c1cc(F)cc(OC(F)(F)C(F)F)c1)S(N)=O
InChIInChI=1S/C26H25BrF5NO2S/c1-24(2,36(33)34)16-25(15-17-7-4-3-5-8-17,18-9-6-10-20(27)11-18)19-12-21(28)14-22(13-19)35-26(31,32)23(29)30/h3-14,23H,15-16,33H2,1-2H3/t25-,36?/m1/s1
InChIKeyXFIGWZCQXNYPBV-NNHKGWTCSA-N
MW590.45 g/mol
LogP7.14
Rot. Bonds10

About (4S)-4-(3-bromophenyl)-4-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-methyl-5-phenylpentane-2-sulfinamide

(4S)-4-(3-bromophenyl)-4-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-methyl-5-phenylpentane-2-sulfinamide (PubChem CID 140555719) has the molecular formula C26H25BrF5NO2S and a molecular weight of 590.45 g/mol. Its IUPAC name is (4S)-4-(3-bromophenyl)-4-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-methyl-5-phenylpentane-2-sulfinamide.

Molecular Properties

Compound Name(4S)-4-(3-bromophenyl)-4-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-methyl-5-phenylpentane-2-sulfinamide
PubChem CID140555719
Molecular FormulaC26H25BrF5NO2S
Molecular Weight590.45 g/mol
Exact Mass589.07
IUPAC Name(4S)-4-(3-bromophenyl)-4-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-methyl-5-phenylpentane-2-sulfinamide
SMILESCC(C)(C[C@](Cc1ccccc1)(c1cccc(Br)c1)c1cc(F)cc(OC(F)(F)C(F)F)c1)S(N)=O
InChIInChI=1S/C26H25BrF5NO2S/c1-24(2,36(33)34)16-25(15-17-7-4-3-5-8-17,18-9-6-10-20(27)11-18)19-12-21(28)14-22(13-19)35-26(31,32)23(29)30/h3-14,23H,15-16,33H2,1-2H3/t25-,36?/m1/s1
InChIKeyXFIGWZCQXNYPBV-NNHKGWTCSA-N
XLogP7.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.45
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-bromophenyl)-4-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-methyl-5-phenylpentane-2-sulfinamide?
The IUPAC name of (4S)-4-(3-bromophenyl)-4-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-methyl-5-phenylpentane-2-sulfinamide (CID 140555719) is (4S)-4-(3-bromophenyl)-4-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-methyl-5-phenylpentane-2-sulfinamide.
What is the SMILES notation for (4S)-4-(3-bromophenyl)-4-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-methyl-5-phenylpentane-2-sulfinamide?
The canonical SMILES for (4S)-4-(3-bromophenyl)-4-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-methyl-5-phenylpentane-2-sulfinamide is CC(C)(C[C@](Cc1ccccc1)(c1cccc(Br)c1)c1cc(F)cc(OC(F)(F)C(F)F)c1)S(N)=O.
What is the InChIKey of (4S)-4-(3-bromophenyl)-4-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-methyl-5-phenylpentane-2-sulfinamide?
The InChIKey is XFIGWZCQXNYPBV-NNHKGWTCSA-N. The full InChI is InChI=1S/C26H25BrF5NO2S/c1-24(2,36(33)34)16-25(15-17-7-4-3-5-8-17,18-9-6-10-20(27)11-18)19-12-21(28)14-22(13-19)35-26(31,32)23(29)30/h3-14,23H,15-16,33H2,1-2H3/t25-,36?/m1/s1.
What are the key properties of (4S)-4-(3-bromophenyl)-4-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-methyl-5-phenylpentane-2-sulfinamide?
(4S)-4-(3-bromophenyl)-4-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-methyl-5-phenylpentane-2-sulfinamide has a molecular weight of 590.45 g/mol, XLogP of 7.14, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-bromophenyl)-4-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-methyl-5-phenylpentane-2-sulfinamide is sourced from PubChem (CID 140555719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).