(S)-N-[(1R)-1-(5-bromo-4-methyl-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide

C12H19BrN2OS — CID 125498989

IUPAC(S)-N-[(1R)-1-(5-bromo-4-methyl-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCc1c(Br)cncc1[C@@H](C)N[S@@](=O)C(C)(C)C
InChIInChI=1S/C12H19BrN2OS/c1-8-10(6-14-7-11(8)13)9(2)15-17(16)12(3,4)5/h6-7,9,15H,1-5H3/t9-,17+/m1/s1
InChIKeyFASZPDTUGUSEML-XLFHBGCDSA-N
MW319.27 g/mol
LogP3.27
Rot. Bonds3

About (S)-N-[(1R)-1-(5-bromo-4-methyl-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1R)-1-(5-bromo-4-methyl-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 125498989) has the molecular formula C12H19BrN2OS and a molecular weight of 319.27 g/mol. Its IUPAC name is (S)-N-[(1R)-1-(5-bromo-4-methyl-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1R)-1-(5-bromo-4-methyl-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
PubChem CID125498989
Molecular FormulaC12H19BrN2OS
Molecular Weight319.27 g/mol
Exact Mass318.04
IUPAC Name(S)-N-[(1R)-1-(5-bromo-4-methyl-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCc1c(Br)cncc1[C@@H](C)N[S@@](=O)C(C)(C)C
InChIInChI=1S/C12H19BrN2OS/c1-8-10(6-14-7-11(8)13)9(2)15-17(16)12(3,4)5/h6-7,9,15H,1-5H3/t9-,17+/m1/s1
InChIKeyFASZPDTUGUSEML-XLFHBGCDSA-N
XLogP3.27
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1R)-1-(5-bromo-4-methyl-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1R)-1-(5-bromo-4-methyl-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide (CID 125498989) is (S)-N-[(1R)-1-(5-bromo-4-methyl-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1R)-1-(5-bromo-4-methyl-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1R)-1-(5-bromo-4-methyl-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide is Cc1c(Br)cncc1[C@@H](C)N[S@@](=O)C(C)(C)C.
What is the InChIKey of (S)-N-[(1R)-1-(5-bromo-4-methyl-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is FASZPDTUGUSEML-XLFHBGCDSA-N. The full InChI is InChI=1S/C12H19BrN2OS/c1-8-10(6-14-7-11(8)13)9(2)15-17(16)12(3,4)5/h6-7,9,15H,1-5H3/t9-,17+/m1/s1.
What are the key properties of (S)-N-[(1R)-1-(5-bromo-4-methyl-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1R)-1-(5-bromo-4-methyl-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 319.27 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1R)-1-(5-bromo-4-methyl-3-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 125498989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).