N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-methylpropane-2-sulfinamide

C12H17ClFNO2S — CID 172524574

IUPACN-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC(CO)c1cccc(Cl)c1F
InChIInChI=1S/C12H17ClFNO2S/c1-12(2,3)18(17)15-10(7-16)8-5-4-6-9(13)11(8)14/h4-6,10,15-16H,7H2,1-3H3
InChIKeyRSUDKRIHWYCPPT-UHFFFAOYSA-N
MW293.79 g/mol
LogP2.56
Rot. Bonds4

About N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-methylpropane-2-sulfinamide

N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-methylpropane-2-sulfinamide (PubChem CID 172524574) has the molecular formula C12H17ClFNO2S and a molecular weight of 293.79 g/mol. Its IUPAC name is N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-methylpropane-2-sulfinamide
PubChem CID172524574
Molecular FormulaC12H17ClFNO2S
Molecular Weight293.79 g/mol
Exact Mass293.07
IUPAC NameN-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC(CO)c1cccc(Cl)c1F
InChIInChI=1S/C12H17ClFNO2S/c1-12(2,3)18(17)15-10(7-16)8-5-4-6-9(13)11(8)14/h4-6,10,15-16H,7H2,1-3H3
InChIKeyRSUDKRIHWYCPPT-UHFFFAOYSA-N
XLogP2.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloro-2-fluorophenyl)-2-(methylamino)ethanol
CID 112704196
(2R)-2-(3-chloro-2-fluorophenyl)-2-(methylamino)ethanol
CID 130706318
2-(3-chloro-2-fluorophenyl)-2-(2-methylpropylamino)ethanol
CID 114488494
(R)-N-[2-cyano-1-(2,3-dichlorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 167525979
2-(2-chloroanilino)-2-(3-chloro-2-fluorophenyl)ethanol
CID 114488475
2-(4-chloroanilino)-2-(3-chloro-2-fluorophenyl)ethanol
CID 114488490
(2R)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)propyl]amino]propan-1-ol
CID 99636952
(R)-N-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 162452443
(R)-N-[1-(2-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 172536184
N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 134585706
(3S)-3-acetamido-3-(3-chloro-2-fluorophenyl)propanoic acid
CID 104930292
tert-butyl-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamic acid
CID 66671778

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-methylpropane-2-sulfinamide (CID 172524574) is N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)NC(CO)c1cccc(Cl)c1F.
What is the InChIKey of N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is RSUDKRIHWYCPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO2S/c1-12(2,3)18(17)15-10(7-16)8-5-4-6-9(13)11(8)14/h4-6,10,15-16H,7H2,1-3H3.
What are the key properties of N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-methylpropane-2-sulfinamide?
N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 293.79 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 172524574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).