(S)-N-[(6-bromo-2-pyridinyl)-phenylmethyl]-2-methylpropane-2-sulfinamide

C16H19BrN2OS — CID 118663578

IUPAC(S)-N-[(6-bromo-2-pyridinyl)-phenylmethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)NC(c1ccccc1)c1cccc(Br)n1
InChIInChI=1S/C16H19BrN2OS/c1-16(2,3)21(20)19-15(12-8-5-4-6-9-12)13-10-7-11-14(17)18-13/h4-11,15,19H,1-3H3/t15?,21-/m0/s1
InChIKeyYAKOBJBDIAGLLJ-FXMQYSIJSA-N
MW367.31 g/mol
LogP3.99
Rot. Bonds4

About (S)-N-[(6-bromo-2-pyridinyl)-phenylmethyl]-2-methylpropane-2-sulfinamide

(S)-N-[(6-bromo-2-pyridinyl)-phenylmethyl]-2-methylpropane-2-sulfinamide (PubChem CID 118663578) has the molecular formula C16H19BrN2OS and a molecular weight of 367.31 g/mol. Its IUPAC name is (S)-N-[(6-bromo-2-pyridinyl)-phenylmethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(6-bromo-2-pyridinyl)-phenylmethyl]-2-methylpropane-2-sulfinamide
PubChem CID118663578
Molecular FormulaC16H19BrN2OS
Molecular Weight367.31 g/mol
Exact Mass366.04
IUPAC Name(S)-N-[(6-bromo-2-pyridinyl)-phenylmethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)NC(c1ccccc1)c1cccc(Br)n1
InChIInChI=1S/C16H19BrN2OS/c1-16(2,3)21(20)19-15(12-8-5-4-6-9-12)13-10-7-11-14(17)18-13/h4-11,15,19H,1-3H3/t15?,21-/m0/s1
InChIKeyYAKOBJBDIAGLLJ-FXMQYSIJSA-N
XLogP3.99
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 53.99
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 (S)-N-[(6-bromo-2-pyridinyl)-phenylmethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(6-bromo-2-pyridinyl)-phenylmethyl]-2-methylpropane-2-sulfinamide (CID 118663578) is (S)-N-[(6-bromo-2-pyridinyl)-phenylmethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(6-bromo-2-pyridinyl)-phenylmethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(6-bromo-2-pyridinyl)-phenylmethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)NC(c1ccccc1)c1cccc(Br)n1.
What is the InChIKey of (S)-N-[(6-bromo-2-pyridinyl)-phenylmethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is YAKOBJBDIAGLLJ-FXMQYSIJSA-N. The full InChI is InChI=1S/C16H19BrN2OS/c1-16(2,3)21(20)19-15(12-8-5-4-6-9-12)13-10-7-11-14(17)18-13/h4-11,15,19H,1-3H3/t15?,21-/m0/s1.
What are the key properties of (S)-N-[(6-bromo-2-pyridinyl)-phenylmethyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(6-bromo-2-pyridinyl)-phenylmethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 367.31 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(6-bromo-2-pyridinyl)-phenylmethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118663578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).