(1S,2S)-1-(4-methylphenyl)sulfonyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol

C14H19NO3S — CID 101336007

IUPAC(1S,2S)-1-(4-methylphenyl)sulfonyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol
SMILESCc1ccc(S(=O)(=O)[C@H]2C3CCCN3C[C@@H]2O)cc1
InChIInChI=1S/C14H19NO3S/c1-10-4-6-11(7-5-10)19(17,18)14-12-3-2-8-15(12)9-13(14)16/h4-7,12-14,16H,2-3,8-9H2,1H3/t12?,13-,14-/m0/s1
InChIKeyQIGMHCDREZFGMA-TTZKSVMKSA-N
MW281.38 g/mol
LogP0.98
Rot. Bonds2

About (1S,2S)-1-(4-methylphenyl)sulfonyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol

(1S,2S)-1-(4-methylphenyl)sulfonyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol (PubChem CID 101336007) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (1S,2S)-1-(4-methylphenyl)sulfonyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol.

Molecular Properties

Compound Name(1S,2S)-1-(4-methylphenyl)sulfonyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol
PubChem CID101336007
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(1S,2S)-1-(4-methylphenyl)sulfonyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol
SMILESCc1ccc(S(=O)(=O)[C@H]2C3CCCN3C[C@@H]2O)cc1
InChIInChI=1S/C14H19NO3S/c1-10-4-6-11(7-5-10)19(17,18)14-12-3-2-8-15(12)9-13(14)16/h4-7,12-14,16H,2-3,8-9H2,1H3/t12?,13-,14-/m0/s1
InChIKeyQIGMHCDREZFGMA-TTZKSVMKSA-N
XLogP0.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,2R)-2-(4-methylphenyl)sulfonylcyclopentan-1-ol
CID 13212964
(3S,4R)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
CID 124654948
(3R,4S)-3-(4-methylphenyl)sulfonyl-4-pyrrolidin-1-ylthiolane 1,1-dioxide
CID 20897800
1-methyl-4-(4-methylphenyl)sulfonylpiperidine
CID 71189168
1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine;bis(4-methylbenzenesulfonic acid)
CID 171329340
(1S,2R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-2-ol
CID 102032381
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
N-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 43835525
(4aS,8aR)-N-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 27055457
[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 40544720
[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 3318640

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(4-methylphenyl)sulfonyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol?
The IUPAC name of (1S,2S)-1-(4-methylphenyl)sulfonyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol (CID 101336007) is (1S,2S)-1-(4-methylphenyl)sulfonyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol.
What is the SMILES notation for (1S,2S)-1-(4-methylphenyl)sulfonyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol?
The canonical SMILES for (1S,2S)-1-(4-methylphenyl)sulfonyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol is Cc1ccc(S(=O)(=O)[C@H]2C3CCCN3C[C@@H]2O)cc1.
What is the InChIKey of (1S,2S)-1-(4-methylphenyl)sulfonyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol?
The InChIKey is QIGMHCDREZFGMA-TTZKSVMKSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10-4-6-11(7-5-10)19(17,18)14-12-3-2-8-15(12)9-13(14)16/h4-7,12-14,16H,2-3,8-9H2,1H3/t12?,13-,14-/m0/s1.
What are the key properties of (1S,2S)-1-(4-methylphenyl)sulfonyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol?
(1S,2S)-1-(4-methylphenyl)sulfonyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol has a molecular weight of 281.38 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(4-methylphenyl)sulfonyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol is sourced from PubChem (CID 101336007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).