N-[(1S)-1-(6-bromo-2-pyridinyl)pent-3-ynyl]-2-methylpropane-2-sulfinamide

C14H19BrN2OS — CID 130227344

IUPACN-[(1S)-1-(6-bromo-2-pyridinyl)pent-3-ynyl]-2-methylpropane-2-sulfinamide
SMILESCC#CC[C@H](NS(=O)C(C)(C)C)c1cccc(Br)n1
InChIInChI=1S/C14H19BrN2OS/c1-5-6-8-12(17-19(18)14(2,3)4)11-9-7-10-13(15)16-11/h7,9-10,12,17H,8H2,1-4H3/t12-,19?/m0/s1
InChIKeySZYZZJFLXZEOGV-HSLMYDHPSA-N
MW343.29 g/mol
LogP3.35
Rot. Bonds4

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

N-[(1S)-1-(6-bromo-2-pyridinyl)pent-3-ynyl]-2-methylpropane-2-sulfinamide (PubChem CID 130227344) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is N-[(1S)-1-(6-bromo-2-pyridinyl)pent-3-ynyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1S)-1-(6-bromo-2-pyridinyl)pent-3-ynyl]-2-methylpropane-2-sulfinamide
PubChem CID130227344
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC NameN-[(1S)-1-(6-bromo-2-pyridinyl)pent-3-ynyl]-2-methylpropane-2-sulfinamide
SMILESCC#CC[C@H](NS(=O)C(C)(C)C)c1cccc(Br)n1
InChIInChI=1S/C14H19BrN2OS/c1-5-6-8-12(17-19(18)14(2,3)4)11-9-7-10-13(15)16-11/h7,9-10,12,17H,8H2,1-4H3/t12-,19?/m0/s1
InChIKeySZYZZJFLXZEOGV-HSLMYDHPSA-N
XLogP3.35
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(6-bromo-2-pyridinyl)pent-3-ynyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1S)-1-(6-bromo-2-pyridinyl)pent-3-ynyl]-2-methylpropane-2-sulfinamide (CID 130227344) is N-[(1S)-1-(6-bromo-2-pyridinyl)pent-3-ynyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1S)-1-(6-bromo-2-pyridinyl)pent-3-ynyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1S)-1-(6-bromo-2-pyridinyl)pent-3-ynyl]-2-methylpropane-2-sulfinamide is CC#CC[C@H](NS(=O)C(C)(C)C)c1cccc(Br)n1.
What is the InChIKey of N-[(1S)-1-(6-bromo-2-pyridinyl)pent-3-ynyl]-2-methylpropane-2-sulfinamide?
The InChIKey is SZYZZJFLXZEOGV-HSLMYDHPSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c1-5-6-8-12(17-19(18)14(2,3)4)11-9-7-10-13(15)16-11/h7,9-10,12,17H,8H2,1-4H3/t12-,19?/m0/s1.
What are the key properties of N-[(1S)-1-(6-bromo-2-pyridinyl)pent-3-ynyl]-2-methylpropane-2-sulfinamide?
N-[(1S)-1-(6-bromo-2-pyridinyl)pent-3-ynyl]-2-methylpropane-2-sulfinamide has a molecular weight of 343.29 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(6-bromo-2-pyridinyl)pent-3-ynyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 130227344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).