(R)-N-[(2-bromo-4-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide

C14H24BrN3O2S2 — CID 158543478

IUPAC(R)-N-[(2-bromo-4-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N=Cc1ccnc(Br)c1.CC(C)(C)[S@](N)=O
InChIInChI=1S/C10H13BrN2OS.C4H11NOS/c1-10(2,3)15(14)13-7-8-4-5-12-9(11)6-8;1-4(2,3)7(5)6/h4-7H,1-3H3;5H2,1-3H3/t15-;7-/m11/s1
InChIKeyHOUXHBUQAPWPFQ-XZQMJDGNSA-N
MW410.40 g/mol
LogP3.13
Rot. Bonds2

About (R)-N-[(2-bromo-4-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide

(R)-N-[(2-bromo-4-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide (PubChem CID 158543478) has the molecular formula C14H24BrN3O2S2 and a molecular weight of 410.40 g/mol. Its IUPAC name is (R)-N-[(2-bromo-4-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(2-bromo-4-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide
PubChem CID158543478
Molecular FormulaC14H24BrN3O2S2
Molecular Weight410.40 g/mol
Exact Mass409.05
IUPAC Name(R)-N-[(2-bromo-4-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N=Cc1ccnc(Br)c1.CC(C)(C)[S@](N)=O
InChIInChI=1S/C10H13BrN2OS.C4H11NOS/c1-10(2,3)15(14)13-7-8-4-5-12-9(11)6-8;1-4(2,3)7(5)6/h4-7H,1-3H3;5H2,1-3H3/t15-;7-/m11/s1
InChIKeyHOUXHBUQAPWPFQ-XZQMJDGNSA-N
XLogP3.13
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(NE,S)-N-[(6-bromo-3-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide
CID 163337448
(NE,S)-N-[(4-bromo-3-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 171666329
(R)-N-[(3,4-dichlorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 67122775
(NE,R)-N-[(3-bromo-4-chlorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 163337433
(R)-N-[(4-bromo-3-chlorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530704
(NE,R)-2-methyl-N-[(4-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide
CID 164536455
(NE,R)-2-methyl-N-[(3-methylphenyl)methylidene]propane-2-sulfinamide
CID 155662866
(NE,S)-N-[(3-bromo-4-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide
CID 163337443
(NZ)-N-[(2-bromo-4-pyridinyl)methylidene]hydroxylamine
CID 136728703
(NE,R)-N-[(3-iodophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 176889509
(NE,R)-N-[(3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 87105645
(NE,R)-2-methyl-N-[(1-methylindazol-5-yl)methylidene]propane-2-sulfinamide
CID 146665059

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(2-bromo-4-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(2-bromo-4-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide (CID 158543478) is (R)-N-[(2-bromo-4-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(2-bromo-4-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(2-bromo-4-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N=Cc1ccnc(Br)c1.CC(C)(C)[S@](N)=O.
What is the InChIKey of (R)-N-[(2-bromo-4-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide?
The InChIKey is HOUXHBUQAPWPFQ-XZQMJDGNSA-N. The full InChI is InChI=1S/C10H13BrN2OS.C4H11NOS/c1-10(2,3)15(14)13-7-8-4-5-12-9(11)6-8;1-4(2,3)7(5)6/h4-7H,1-3H3;5H2,1-3H3/t15-;7-/m11/s1.
What are the key properties of (R)-N-[(2-bromo-4-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide?
(R)-N-[(2-bromo-4-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide has a molecular weight of 410.40 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(2-bromo-4-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 158543478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).