N-[(2S)-2-(3-bromo-4-fluorophenyl)-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide

C15H23BrFNO2S — CID 67025462

IUPACN-[(2S)-2-(3-bromo-4-fluorophenyl)-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(O)C[C@](C)(NS(=O)C(C)(C)C)c1ccc(F)c(Br)c1
InChIInChI=1S/C15H23BrFNO2S/c1-10(19)9-15(5,18-21(20)14(2,3)4)11-6-7-13(17)12(16)8-11/h6-8,10,18-19H,9H2,1-5H3/t10?,15-,21?/m0/s1
InChIKeyYWOMMRHEDANKDM-NPRKLUTMSA-N
MW380.32 g/mol
LogP3.63
Rot. Bonds5

About N-[(2S)-2-(3-bromo-4-fluorophenyl)-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide

N-[(2S)-2-(3-bromo-4-fluorophenyl)-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 67025462) has the molecular formula C15H23BrFNO2S and a molecular weight of 380.32 g/mol. Its IUPAC name is N-[(2S)-2-(3-bromo-4-fluorophenyl)-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(2S)-2-(3-bromo-4-fluorophenyl)-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID67025462
Molecular FormulaC15H23BrFNO2S
Molecular Weight380.32 g/mol
Exact Mass379.06
IUPAC NameN-[(2S)-2-(3-bromo-4-fluorophenyl)-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(O)C[C@](C)(NS(=O)C(C)(C)C)c1ccc(F)c(Br)c1
InChIInChI=1S/C15H23BrFNO2S/c1-10(19)9-15(5,18-21(20)14(2,3)4)11-6-7-13(17)12(16)8-11/h6-8,10,18-19H,9H2,1-5H3/t10?,15-,21?/m0/s1
InChIKeyYWOMMRHEDANKDM-NPRKLUTMSA-N
XLogP3.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3-bromo-4-fluorophenyl)-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(2S)-2-(3-bromo-4-fluorophenyl)-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide (CID 67025462) is N-[(2S)-2-(3-bromo-4-fluorophenyl)-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(2S)-2-(3-bromo-4-fluorophenyl)-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(2S)-2-(3-bromo-4-fluorophenyl)-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide is CC(O)C[C@](C)(NS(=O)C(C)(C)C)c1ccc(F)c(Br)c1.
What is the InChIKey of N-[(2S)-2-(3-bromo-4-fluorophenyl)-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is YWOMMRHEDANKDM-NPRKLUTMSA-N. The full InChI is InChI=1S/C15H23BrFNO2S/c1-10(19)9-15(5,18-21(20)14(2,3)4)11-6-7-13(17)12(16)8-11/h6-8,10,18-19H,9H2,1-5H3/t10?,15-,21?/m0/s1.
What are the key properties of N-[(2S)-2-(3-bromo-4-fluorophenyl)-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide?
N-[(2S)-2-(3-bromo-4-fluorophenyl)-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 380.32 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3-bromo-4-fluorophenyl)-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 67025462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).