N-[(1S)-1-(2-bromo-4-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide

C11H17BrN2OS — CID 86640807

IUPACN-[(1S)-1-(2-bromo-4-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESC[C@H](NS(=O)C(C)(C)C)c1ccnc(Br)c1
InChIInChI=1S/C11H17BrN2OS/c1-8(14-16(15)11(2,3)4)9-5-6-13-10(12)7-9/h5-8,14H,1-4H3/t8-,16?/m0/s1
InChIKeyPXPOIESCMRNWJW-UOCSPZAXSA-N
MW305.24 g/mol
LogP2.96
Rot. Bonds3

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

N-[(1S)-1-(2-bromo-4-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 86640807) has the molecular formula C11H17BrN2OS and a molecular weight of 305.24 g/mol. Its IUPAC name is N-[(1S)-1-(2-bromo-4-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-bromo-4-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
PubChem CID86640807
Molecular FormulaC11H17BrN2OS
Molecular Weight305.24 g/mol
Exact Mass304.02
IUPAC NameN-[(1S)-1-(2-bromo-4-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESC[C@H](NS(=O)C(C)(C)C)c1ccnc(Br)c1
InChIInChI=1S/C11H17BrN2OS/c1-8(14-16(15)11(2,3)4)9-5-6-13-10(12)7-9/h5-8,14H,1-4H3/t8-,16?/m0/s1
InChIKeyPXPOIESCMRNWJW-UOCSPZAXSA-N
XLogP2.96
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 52.96
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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Related Compounds

(R)-N-[(1S)-1-(2-bromo-4-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
CID 59278411
(S)-2-methyl-N-[1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]propane-2-sulfinamide
CID 134237967
2-methyl-N-[(1R)-1-[2-(trifluoromethyl)-4-pyridinyl]ethyl]propane-2-sulfinamide
CID 134229696
N-[(1R)-1-[2-(4-fluorophenyl)-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide
CID 134229704
(R)-N-[1-[2-(4-fluorophenyl)-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide
CID 122491233
ethyl (3S)-3-(2-bromo-4-pyridinyl)-3-(tert-butylsulfinylamino)propanoate
CID 146182897
(S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 86732639
(S)-N-[(1R)-1-(7-bromonaphthalen-2-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 118582712
(R)-N-[(1R)-1-(4-chloro-2-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
CID 163278753
(R)-N-[(1S)-1-(4-bromo-3-methoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 176890367
(R)-2-methyl-N-[1-(3-methylphenyl)ethyl]propane-2-sulfinamide
CID 140937180
(R)-N-[1-[2-[(4-methoxyphenyl)methoxymethyl]-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide
CID 122491235

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-bromo-4-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1S)-1-(2-bromo-4-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide (CID 86640807) is N-[(1S)-1-(2-bromo-4-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1S)-1-(2-bromo-4-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1S)-1-(2-bromo-4-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide is C[C@H](NS(=O)C(C)(C)C)c1ccnc(Br)c1.
What is the InChIKey of N-[(1S)-1-(2-bromo-4-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is PXPOIESCMRNWJW-UOCSPZAXSA-N. The full InChI is InChI=1S/C11H17BrN2OS/c1-8(14-16(15)11(2,3)4)9-5-6-13-10(12)7-9/h5-8,14H,1-4H3/t8-,16?/m0/s1.
What are the key properties of N-[(1S)-1-(2-bromo-4-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide?
N-[(1S)-1-(2-bromo-4-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 305.24 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-bromo-4-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 86640807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).