N-[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide

C14H19BrF3NO2S — CID 58304246

IUPACN-[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@](C)(c1cc(Br)ccc1F)C(F)(F)CO
InChIInChI=1S/C14H19BrF3NO2S/c1-12(2,3)22(21)19-13(4,14(17,18)8-20)10-7-9(15)5-6-11(10)16/h5-7,19-20H,8H2,1-4H3/t13-,22?/m1/s1
InChIKeyRLRNWJKEBGDQLY-BXWDTWGJSA-N
MW402.28 g/mol
LogP3.48
Rot. Bonds5

About N-[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide

N-[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 58304246) has the molecular formula C14H19BrF3NO2S and a molecular weight of 402.28 g/mol. Its IUPAC name is N-[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID58304246
Molecular FormulaC14H19BrF3NO2S
Molecular Weight402.28 g/mol
Exact Mass401.03
IUPAC NameN-[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@](C)(c1cc(Br)ccc1F)C(F)(F)CO
InChIInChI=1S/C14H19BrF3NO2S/c1-12(2,3)22(21)19-13(4,14(17,18)8-20)10-7-9(15)5-6-11(10)16/h5-7,19-20H,8H2,1-4H3/t13-,22?/m1/s1
InChIKeyRLRNWJKEBGDQLY-BXWDTWGJSA-N
XLogP3.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide (CID 58304246) is N-[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@](C)(c1cc(Br)ccc1F)C(F)(F)CO.
What is the InChIKey of N-[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is RLRNWJKEBGDQLY-BXWDTWGJSA-N. The full InChI is InChI=1S/C14H19BrF3NO2S/c1-12(2,3)22(21)19-13(4,14(17,18)8-20)10-7-9(15)5-6-11(10)16/h5-7,19-20H,8H2,1-4H3/t13-,22?/m1/s1.
What are the key properties of N-[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
N-[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 402.28 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(5-bromo-2-fluorophenyl)-3,3-difluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 58304246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).