N-[3-(4-bromo-2-chlorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide

C13H17BrClNO2S — CID 130407805

IUPACN-[3-(4-bromo-2-chlorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC1(c2ccc(Br)cc2Cl)COC1
InChIInChI=1S/C13H17BrClNO2S/c1-12(2,3)19(17)16-13(7-18-8-13)10-5-4-9(14)6-11(10)15/h4-6,16H,7-8H2,1-3H3
InChIKeyIXCQGPIAKXHYDR-UHFFFAOYSA-N
MW366.71 g/mol
LogP3.38
Rot. Bonds3

About N-[3-(4-bromo-2-chlorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide

N-[3-(4-bromo-2-chlorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 130407805) has the molecular formula C13H17BrClNO2S and a molecular weight of 366.71 g/mol. Its IUPAC name is N-[3-(4-bromo-2-chlorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[3-(4-bromo-2-chlorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide
PubChem CID130407805
Molecular FormulaC13H17BrClNO2S
Molecular Weight366.71 g/mol
Exact Mass364.99
IUPAC NameN-[3-(4-bromo-2-chlorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC1(c2ccc(Br)cc2Cl)COC1
InChIInChI=1S/C13H17BrClNO2S/c1-12(2,3)19(17)16-13(7-18-8-13)10-5-4-9(14)6-11(10)15/h4-6,16H,7-8H2,1-3H3
InChIKeyIXCQGPIAKXHYDR-UHFFFAOYSA-N
XLogP3.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.71
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide
CID 86673868
N-(7-bromo-4-methyl-2,3-dihydrochromen-4-yl)-2-methylpropane-2-sulfinamide
CID 178039158
(S)-N-[3-(5-bromopyrazin-2-yl)oxetan-3-yl]-2-methylpropane-2-sulfinamide
CID 176651060
2-methyl-N-(3-pyrimidin-2-yloxetan-3-yl)propane-2-sulfinamide
CID 67958161
2-methyl-N-[3-(4-methylsulfanylpyrimidin-2-yl)oxetan-3-yl]propane-2-sulfinamide
CID 166160366
2-[3-(tert-butylsulfinylamino)oxetan-3-yl]thiophene-3-carboxylic acid
CID 169025877
(R)-N-(7-bromo-3,4-dihydronaphthalen-1-yl)-2-methylpropane-2-sulfinamide
CID 123469634
1-[1-(4-bromo-2-chlorophenyl)cyclopropyl]-N-methylmethanamine
CID 83744622
3-(5-bromo-2-chlorophenyl)oxetan-3-amine
CID 134828100
N-(6-bromo-1-ethenyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylpropane-2-sulfinamide
CID 131741307
N-[7-bromo-3-chloro-5-[2-(cyanomethoxy)ethyl]chromeno[2,3-c]pyridin-5-yl]-2-methylpropane-2-sulfinamide
CID 86709319
methyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-5-hydroxy-3-methylpyridine-2-carboxylate
CID 178150650

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-2-chlorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[3-(4-bromo-2-chlorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide (CID 130407805) is N-[3-(4-bromo-2-chlorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[3-(4-bromo-2-chlorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[3-(4-bromo-2-chlorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)NC1(c2ccc(Br)cc2Cl)COC1.
What is the InChIKey of N-[3-(4-bromo-2-chlorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is IXCQGPIAKXHYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2S/c1-12(2,3)19(17)16-13(7-18-8-13)10-5-4-9(14)6-11(10)15/h4-6,16H,7-8H2,1-3H3.
What are the key properties of N-[3-(4-bromo-2-chlorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide?
N-[3-(4-bromo-2-chlorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 366.71 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-2-chlorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 130407805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).