N-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide

C13H17ClFNO2S — CID 86673868

IUPACN-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC1(c2cccc(Cl)c2F)COC1
InChIInChI=1S/C13H17ClFNO2S/c1-12(2,3)19(17)16-13(7-18-8-13)9-5-4-6-10(14)11(9)15/h4-6,16H,7-8H2,1-3H3
InChIKeyHKURWHQQSAXXOZ-UHFFFAOYSA-N
MW305.80 g/mol
LogP2.76
Rot. Bonds3

About N-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide

N-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 86673868) has the molecular formula C13H17ClFNO2S and a molecular weight of 305.80 g/mol. Its IUPAC name is N-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide
PubChem CID86673868
Molecular FormulaC13H17ClFNO2S
Molecular Weight305.80 g/mol
Exact Mass305.07
IUPAC NameN-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC1(c2cccc(Cl)c2F)COC1
InChIInChI=1S/C13H17ClFNO2S/c1-12(2,3)19(17)16-13(7-18-8-13)9-5-4-6-10(14)11(9)15/h4-6,16H,7-8H2,1-3H3
InChIKeyHKURWHQQSAXXOZ-UHFFFAOYSA-N
XLogP2.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.80
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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
N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-methylpropane-2-sulfinamide
CID 172524574
2-methyl-N-[3-(phenylsulfanylmethyl)oxetan-3-yl]propane-2-sulfinamide
CID 101494836
N-[[1-(3-chloro-2-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine
CID 82806113
tert-butyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-chloro-2-fluorophenyl)butanoate
CID 90375567
N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 134585706
(NE)-N-[(3-chloro-2-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 89405877
1-(3-chloro-2-fluorophenyl)cyclopropane-1-carboxamide
CID 89184004
(S)-N-(3-cyanooxetan-3-yl)-2-methylpropane-2-sulfinamide
CID 124585701
3-(3-chloro-2-fluorophenyl)azetidin-3-amine
CID 166608874

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide (CID 86673868) is N-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)NC1(c2cccc(Cl)c2F)COC1.
What is the InChIKey of N-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is HKURWHQQSAXXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2S/c1-12(2,3)19(17)16-13(7-18-8-13)9-5-4-6-10(14)11(9)15/h4-6,16H,7-8H2,1-3H3.
What are the key properties of N-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide?
N-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 305.80 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-2-fluorophenyl)oxetan-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 86673868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).