N-[(2R)-2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide

C14H21ClFNO2S — CID 90372755

IUPACN-[(2R)-2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@](C)(CCO)c1cccc(Cl)c1F
InChIInChI=1S/C14H21ClFNO2S/c1-13(2,3)20(19)17-14(4,8-9-18)10-6-5-7-11(15)12(10)16/h5-7,17-18H,8-9H2,1-4H3/t14-,20?/m1/s1
InChIKeyPUNIAEZQTUWFIZ-QMRFKDRMSA-N
MW321.85 g/mol
LogP3.13
Rot. Bonds5

About N-[(2R)-2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide

N-[(2R)-2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 90372755) has the molecular formula C14H21ClFNO2S and a molecular weight of 321.85 g/mol. Its IUPAC name is N-[(2R)-2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(2R)-2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID90372755
Molecular FormulaC14H21ClFNO2S
Molecular Weight321.85 g/mol
Exact Mass321.10
IUPAC NameN-[(2R)-2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@](C)(CCO)c1cccc(Cl)c1F
InChIInChI=1S/C14H21ClFNO2S/c1-13(2,3)20(19)17-14(4,8-9-18)10-6-5-7-11(15)12(10)16/h5-7,17-18H,8-9H2,1-4H3/t14-,20?/m1/s1
InChIKeyPUNIAEZQTUWFIZ-QMRFKDRMSA-N
XLogP3.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(2R)-2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide (CID 90372755) is N-[(2R)-2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(2R)-2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(2R)-2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@](C)(CCO)c1cccc(Cl)c1F.
What is the InChIKey of N-[(2R)-2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is PUNIAEZQTUWFIZ-QMRFKDRMSA-N. The full InChI is InChI=1S/C14H21ClFNO2S/c1-13(2,3)20(19)17-14(4,8-9-18)10-6-5-7-11(15)12(10)16/h5-7,17-18H,8-9H2,1-4H3/t14-,20?/m1/s1.
What are the key properties of N-[(2R)-2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?
N-[(2R)-2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 321.85 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 90372755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).