N-[(2R)-1-(4-bromo-3,5-difluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide

C13H18BrF2NOS — CID 129136901

IUPACN-[(2R)-1-(4-bromo-3,5-difluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide
SMILESC[C@H](Cc1cc(F)c(Br)c(F)c1)NS(=O)C(C)(C)C
InChIInChI=1S/C13H18BrF2NOS/c1-8(17-19(18)13(2,3)4)5-9-6-10(15)12(14)11(16)7-9/h6-8,17H,5H2,1-4H3/t8-,19?/m1/s1
InChIKeyDDPMWDDBPOJQAS-OZUZKCMBSA-N
MW354.26 g/mol
LogP3.71
Rot. Bonds4

About N-[(2R)-1-(4-bromo-3,5-difluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide

N-[(2R)-1-(4-bromo-3,5-difluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 129136901) has the molecular formula C13H18BrF2NOS and a molecular weight of 354.26 g/mol. Its IUPAC name is N-[(2R)-1-(4-bromo-3,5-difluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(2R)-1-(4-bromo-3,5-difluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID129136901
Molecular FormulaC13H18BrF2NOS
Molecular Weight354.26 g/mol
Exact Mass353.03
IUPAC NameN-[(2R)-1-(4-bromo-3,5-difluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide
SMILESC[C@H](Cc1cc(F)c(Br)c(F)c1)NS(=O)C(C)(C)C
InChIInChI=1S/C13H18BrF2NOS/c1-8(17-19(18)13(2,3)4)5-9-6-10(15)12(14)11(16)7-9/h6-8,17H,5H2,1-4H3/t8-,19?/m1/s1
InChIKeyDDPMWDDBPOJQAS-OZUZKCMBSA-N
XLogP3.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(4-bromo-3,5-difluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(2R)-1-(4-bromo-3,5-difluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide (CID 129136901) is N-[(2R)-1-(4-bromo-3,5-difluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(2R)-1-(4-bromo-3,5-difluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(2R)-1-(4-bromo-3,5-difluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide is C[C@H](Cc1cc(F)c(Br)c(F)c1)NS(=O)C(C)(C)C.
What is the InChIKey of N-[(2R)-1-(4-bromo-3,5-difluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is DDPMWDDBPOJQAS-OZUZKCMBSA-N. The full InChI is InChI=1S/C13H18BrF2NOS/c1-8(17-19(18)13(2,3)4)5-9-6-10(15)12(14)11(16)7-9/h6-8,17H,5H2,1-4H3/t8-,19?/m1/s1.
What are the key properties of N-[(2R)-1-(4-bromo-3,5-difluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide?
N-[(2R)-1-(4-bromo-3,5-difluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 354.26 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(4-bromo-3,5-difluorophenyl)propan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 129136901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).