3-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methylpropane-1-sulfonamide

C12H18ClNO3S — CID 107863620

IUPAC3-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methylpropane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)N[C@H](CO)c1ccccc1
InChIInChI=1S/C12H18ClNO3S/c1-10(7-13)9-18(16,17)14-12(8-15)11-5-3-2-4-6-11/h2-6,10,12,14-15H,7-9H2,1H3/t10?,12-/m1/s1
InChIKeyIAZNIYIAUVICGR-TVKKRMFBSA-N
MW291.80 g/mol
LogP1.51
Rot. Bonds7

About 3-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methylpropane-1-sulfonamide

3-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methylpropane-1-sulfonamide (PubChem CID 107863620) has the molecular formula C12H18ClNO3S and a molecular weight of 291.80 g/mol. Its IUPAC name is 3-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methylpropane-1-sulfonamide
PubChem CID107863620
Molecular FormulaC12H18ClNO3S
Molecular Weight291.80 g/mol
Exact Mass291.07
IUPAC Name3-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methylpropane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)N[C@H](CO)c1ccccc1
InChIInChI=1S/C12H18ClNO3S/c1-10(7-13)9-18(16,17)14-12(8-15)11-5-3-2-4-6-11/h2-6,10,12,14-15H,7-9H2,1H3/t10?,12-/m1/s1
InChIKeyIAZNIYIAUVICGR-TVKKRMFBSA-N
XLogP1.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-methyl-N-(3-methyl-1-phenylbutyl)propane-1-sulfonamide
CID 79586380
N-[(1R)-3-hydroxy-1-phenylpropyl]-2-methylbutane-1-sulfonamide
CID 111448439
3-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]propane-1-sulfonamide
CID 107863619
2-[[(1S)-2-hydroxy-1-phenylethyl]sulfamoyl]acetic acid
CID 107862097
3-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methylpropane-1-sulfonamide
CID 79588967
N-[(1R)-3-hydroxy-1-phenylpropyl]ethanesulfonamide
CID 111448440
N-(1,3-dihydroxypropan-2-yl)-2-phenylpropane-1-sulfonamide
CID 80686550
2-[(3-chloro-2-methylpropyl)sulfonylamino]benzoic acid
CID 79585334
3-chloro-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]propane-1-sulfonamide
CID 107858599
(2R)-2-(1-ethylsulfonylpropan-2-ylamino)-2-phenylethanol
CID 113350842
N-(2-hydroxy-1-phenylethyl)-4-propan-2-ylbenzenesulfonamide
CID 4204448
3-chloro-N-[(1S)-1-(3-fluorophenyl)ethyl]-2-methylpropane-1-sulfonamide
CID 107858748

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methylpropane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methylpropane-1-sulfonamide (CID 107863620) is 3-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methylpropane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methylpropane-1-sulfonamide is CC(CCl)CS(=O)(=O)N[C@H](CO)c1ccccc1.
What is the InChIKey of 3-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methylpropane-1-sulfonamide?
The InChIKey is IAZNIYIAUVICGR-TVKKRMFBSA-N. The full InChI is InChI=1S/C12H18ClNO3S/c1-10(7-13)9-18(16,17)14-12(8-15)11-5-3-2-4-6-11/h2-6,10,12,14-15H,7-9H2,1H3/t10?,12-/m1/s1.
What are the key properties of 3-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methylpropane-1-sulfonamide?
3-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methylpropane-1-sulfonamide has a molecular weight of 291.80 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 107863620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).