N-[(2S,4S)-2-(4-bromothiophen-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide

C13H19BrF3NO2S2 — CID 90303112

IUPACN-[(2S,4S)-2-(4-bromothiophen-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@](C)(C[C@H](O)C(F)(F)F)c1cc(Br)cs1
InChIInChI=1S/C13H19BrF3NO2S2/c1-11(2,3)22(20)18-12(4,6-9(19)13(15,16)17)10-5-8(14)7-21-10/h5,7,9,18-19H,6H2,1-4H3/t9-,12-,22?/m0/s1
InChIKeyMJQQUDNLMGINJQ-YYEWBKFWSA-N
MW422.33 g/mol
LogP4.09
Rot. Bonds5

About N-[(2S,4S)-2-(4-bromothiophen-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide

N-[(2S,4S)-2-(4-bromothiophen-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 90303112) has the molecular formula C13H19BrF3NO2S2 and a molecular weight of 422.33 g/mol. Its IUPAC name is N-[(2S,4S)-2-(4-bromothiophen-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(2S,4S)-2-(4-bromothiophen-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID90303112
Molecular FormulaC13H19BrF3NO2S2
Molecular Weight422.33 g/mol
Exact Mass421.00
IUPAC NameN-[(2S,4S)-2-(4-bromothiophen-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@](C)(C[C@H](O)C(F)(F)F)c1cc(Br)cs1
InChIInChI=1S/C13H19BrF3NO2S2/c1-11(2,3)22(20)18-12(4,6-9(19)13(15,16)17)10-5-8(14)7-21-10/h5,7,9,18-19H,6H2,1-4H3/t9-,12-,22?/m0/s1
InChIKeyMJQQUDNLMGINJQ-YYEWBKFWSA-N
XLogP4.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-2-(4-bromothiophen-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(2S,4S)-2-(4-bromothiophen-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide (CID 90303112) is N-[(2S,4S)-2-(4-bromothiophen-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(2S,4S)-2-(4-bromothiophen-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(2S,4S)-2-(4-bromothiophen-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@@](C)(C[C@H](O)C(F)(F)F)c1cc(Br)cs1.
What is the InChIKey of N-[(2S,4S)-2-(4-bromothiophen-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is MJQQUDNLMGINJQ-YYEWBKFWSA-N. The full InChI is InChI=1S/C13H19BrF3NO2S2/c1-11(2,3)22(20)18-12(4,6-9(19)13(15,16)17)10-5-8(14)7-21-10/h5,7,9,18-19H,6H2,1-4H3/t9-,12-,22?/m0/s1.
What are the key properties of N-[(2S,4S)-2-(4-bromothiophen-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide?
N-[(2S,4S)-2-(4-bromothiophen-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 422.33 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S)-2-(4-bromothiophen-2-yl)-5,5,5-trifluoro-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 90303112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).