[(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] N-propan-2-ylsulfamate

C12H18ClNO4S — CID 139319397

IUPAC[(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] N-propan-2-ylsulfamate
SMILESCC(C)NS(=O)(=O)O[C@@H](C)[C@@H](O)c1ccccc1Cl
InChIInChI=1S/C12H18ClNO4S/c1-8(2)14-19(16,17)18-9(3)12(15)10-6-4-5-7-11(10)13/h4-9,12,14-15H,1-3H3/t9-,12+/m0/s1
InChIKeyLUQGWLREONJWEO-JOYOIKCWSA-N
MW307.80 g/mol
LogP2.02
Rot. Bonds6

About [(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] N-propan-2-ylsulfamate

[(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] N-propan-2-ylsulfamate (PubChem CID 139319397) has the molecular formula C12H18ClNO4S and a molecular weight of 307.80 g/mol. Its IUPAC name is [(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] N-propan-2-ylsulfamate.

Molecular Properties

Compound Name[(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] N-propan-2-ylsulfamate
PubChem CID139319397
Molecular FormulaC12H18ClNO4S
Molecular Weight307.80 g/mol
Exact Mass307.06
IUPAC Name[(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] N-propan-2-ylsulfamate
SMILESCC(C)NS(=O)(=O)O[C@@H](C)[C@@H](O)c1ccccc1Cl
InChIInChI=1S/C12H18ClNO4S/c1-8(2)14-19(16,17)18-9(3)12(15)10-6-4-5-7-11(10)13/h4-9,12,14-15H,1-3H3/t9-,12+/m0/s1
InChIKeyLUQGWLREONJWEO-JOYOIKCWSA-N
XLogP2.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R)-1-(2-chlorophenyl)propane-1,2-diol
CID 66634039
1-(2-chlorophenyl)propane-1,2-diol;ethane
CID 144705754
[(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] 3-methylbutanoate
CID 146696440
[1-(2-chlorophenyl)-1-hydroxypropan-2-yl] N-butan-2-ylcarbamate
CID 90433258
1-(2-chlorophenyl)-2,3-dimethylbutan-1-ol
CID 114980469
(2S,3S)-3-(2-chlorophenyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 11846439
3-amino-1-(2-chlorophenyl)-2-methylpropan-1-ol
CID 60734098
2-[[(1R)-1-(2-chlorophenyl)ethyl]sulfamoyl]propanoic acid
CID 81377048
[1-(2-chlorophenyl)-2-hydroxypropyl] N-propan-2-ylcarbamate
CID 56596269
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-methylbenzenesulfonamide
CID 81378158
N-[1-(2-chlorophenyl)ethyl]benzenesulfonamide
CID 42999040
N-[(1S)-1-(2-chlorophenyl)ethyl]benzenesulfonamide
CID 31391944

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] N-propan-2-ylsulfamate?
The IUPAC name of [(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] N-propan-2-ylsulfamate (CID 139319397) is [(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] N-propan-2-ylsulfamate.
What is the SMILES notation for [(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] N-propan-2-ylsulfamate?
The canonical SMILES for [(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] N-propan-2-ylsulfamate is CC(C)NS(=O)(=O)O[C@@H](C)[C@@H](O)c1ccccc1Cl.
What is the InChIKey of [(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] N-propan-2-ylsulfamate?
The InChIKey is LUQGWLREONJWEO-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H18ClNO4S/c1-8(2)14-19(16,17)18-9(3)12(15)10-6-4-5-7-11(10)13/h4-9,12,14-15H,1-3H3/t9-,12+/m0/s1.
What are the key properties of [(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] N-propan-2-ylsulfamate?
[(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] N-propan-2-ylsulfamate has a molecular weight of 307.80 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] N-propan-2-ylsulfamate is sourced from PubChem (CID 139319397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).