(S)-N-[(1R)-1-(4-bromophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide

C12H16BrF2NOS — CID 139531169

IUPAC(S)-N-[(1R)-1-(4-bromophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@H](c1ccc(Br)cc1)C(F)F
InChIInChI=1S/C12H16BrF2NOS/c1-12(2,3)18(17)16-10(11(14)15)8-4-6-9(13)7-5-8/h4-7,10-11,16H,1-3H3/t10-,18+/m1/s1
InChIKeyNGQUDAHKKSMIIK-MGNBDDOMSA-N
MW340.23 g/mol
LogP3.81
Rot. Bonds4

About (S)-N-[(1R)-1-(4-bromophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1R)-1-(4-bromophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide (PubChem CID 139531169) has the molecular formula C12H16BrF2NOS and a molecular weight of 340.23 g/mol. Its IUPAC name is (S)-N-[(1R)-1-(4-bromophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1R)-1-(4-bromophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide
PubChem CID139531169
Molecular FormulaC12H16BrF2NOS
Molecular Weight340.23 g/mol
Exact Mass339.01
IUPAC Name(S)-N-[(1R)-1-(4-bromophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@H](c1ccc(Br)cc1)C(F)F
InChIInChI=1S/C12H16BrF2NOS/c1-12(2,3)18(17)16-10(11(14)15)8-4-6-9(13)7-5-8/h4-7,10-11,16H,1-3H3/t10-,18+/m1/s1
InChIKeyNGQUDAHKKSMIIK-MGNBDDOMSA-N
XLogP3.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1R)-1-(4-bromophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1R)-1-(4-bromophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide (CID 139531169) is (S)-N-[(1R)-1-(4-bromophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1R)-1-(4-bromophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1R)-1-(4-bromophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)N[C@H](c1ccc(Br)cc1)C(F)F.
What is the InChIKey of (S)-N-[(1R)-1-(4-bromophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is NGQUDAHKKSMIIK-MGNBDDOMSA-N. The full InChI is InChI=1S/C12H16BrF2NOS/c1-12(2,3)18(17)16-10(11(14)15)8-4-6-9(13)7-5-8/h4-7,10-11,16H,1-3H3/t10-,18+/m1/s1.
What are the key properties of (S)-N-[(1R)-1-(4-bromophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1R)-1-(4-bromophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 340.23 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1R)-1-(4-bromophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 139531169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).