N-[(1S)-1-(6-bromo-2-methoxy-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide

C12H19BrN2O2S — CID 146236543

IUPACN-[(1S)-1-(6-bromo-2-methoxy-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCOc1nc(Br)ccc1[C@H](C)NS(=O)C(C)(C)C
InChIInChI=1S/C12H19BrN2O2S/c1-8(15-18(16)12(2,3)4)9-6-7-10(13)14-11(9)17-5/h6-8,15H,1-5H3/t8-,18?/m0/s1
InChIKeyACGFCXKVLKWZDO-RFXRWSEHSA-N
MW335.27 g/mol
LogP2.97
Rot. Bonds4

About N-[(1S)-1-(6-bromo-2-methoxy-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide

N-[(1S)-1-(6-bromo-2-methoxy-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 146236543) has the molecular formula C12H19BrN2O2S and a molecular weight of 335.27 g/mol. Its IUPAC name is N-[(1S)-1-(6-bromo-2-methoxy-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1S)-1-(6-bromo-2-methoxy-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
PubChem CID146236543
Molecular FormulaC12H19BrN2O2S
Molecular Weight335.27 g/mol
Exact Mass334.04
IUPAC NameN-[(1S)-1-(6-bromo-2-methoxy-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCOc1nc(Br)ccc1[C@H](C)NS(=O)C(C)(C)C
InChIInChI=1S/C12H19BrN2O2S/c1-8(15-18(16)12(2,3)4)9-6-7-10(13)14-11(9)17-5/h6-8,15H,1-5H3/t8-,18?/m0/s1
InChIKeyACGFCXKVLKWZDO-RFXRWSEHSA-N
XLogP2.97
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(1S)-1-(6-bromo-2-methoxy-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1S)-1-(6-bromo-2-methoxy-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide (CID 146236543) is N-[(1S)-1-(6-bromo-2-methoxy-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1S)-1-(6-bromo-2-methoxy-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1S)-1-(6-bromo-2-methoxy-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide is COc1nc(Br)ccc1[C@H](C)NS(=O)C(C)(C)C.
What is the InChIKey of N-[(1S)-1-(6-bromo-2-methoxy-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is ACGFCXKVLKWZDO-RFXRWSEHSA-N. The full InChI is InChI=1S/C12H19BrN2O2S/c1-8(15-18(16)12(2,3)4)9-6-7-10(13)14-11(9)17-5/h6-8,15H,1-5H3/t8-,18?/m0/s1.
What are the key properties of N-[(1S)-1-(6-bromo-2-methoxy-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide?
N-[(1S)-1-(6-bromo-2-methoxy-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 335.27 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(6-bromo-2-methoxy-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 146236543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).