N-[(2R)-2-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide

C17H18Br2F2N2OS — CID 90280123

IUPACN-[(2R)-2-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC[C@@H](c1cc(F)cc(F)c1)c1nc(Br)ccc1Br
InChIInChI=1S/C17H18Br2F2N2OS/c1-17(2,3)25(24)22-9-13(10-6-11(20)8-12(21)7-10)16-14(18)4-5-15(19)23-16/h4-8,13,22H,9H2,1-3H3/t13-,25?/m0/s1
InChIKeyIZXKNLJMHLVQIJ-GLLGCSJKSA-N
MW496.22 g/mol
LogP5.07
Rot. Bonds5

About N-[(2R)-2-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide

N-[(2R)-2-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 90280123) has the molecular formula C17H18Br2F2N2OS and a molecular weight of 496.22 g/mol. Its IUPAC name is N-[(2R)-2-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(2R)-2-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
PubChem CID90280123
Molecular FormulaC17H18Br2F2N2OS
Molecular Weight496.22 g/mol
Exact Mass493.95
IUPAC NameN-[(2R)-2-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC[C@@H](c1cc(F)cc(F)c1)c1nc(Br)ccc1Br
InChIInChI=1S/C17H18Br2F2N2OS/c1-17(2,3)25(24)22-9-13(10-6-11(20)8-12(21)7-10)16-14(18)4-5-15(19)23-16/h4-8,13,22H,9H2,1-3H3/t13-,25?/m0/s1
InChIKeyIZXKNLJMHLVQIJ-GLLGCSJKSA-N
XLogP5.07
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.22
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(2R)-2-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide (CID 90280123) is N-[(2R)-2-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(2R)-2-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(2R)-2-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)NC[C@@H](c1cc(F)cc(F)c1)c1nc(Br)ccc1Br.
What is the InChIKey of N-[(2R)-2-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is IZXKNLJMHLVQIJ-GLLGCSJKSA-N. The full InChI is InChI=1S/C17H18Br2F2N2OS/c1-17(2,3)25(24)22-9-13(10-6-11(20)8-12(21)7-10)16-14(18)4-5-15(19)23-16/h4-8,13,22H,9H2,1-3H3/t13-,25?/m0/s1.
What are the key properties of N-[(2R)-2-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
N-[(2R)-2-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 496.22 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 90280123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).