(1S,5R,6R)-3-(2,4-dichloro-3-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol

C13H15Cl2NO3S — CID 138387091

IUPAC(1S,5R,6R)-3-(2,4-dichloro-3-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol
SMILESCc1c(Cl)ccc(S(=O)(=O)N2C[C@H]3C[C@@H](O)[C@H]3C2)c1Cl
InChIInChI=1S/C13H15Cl2NO3S/c1-7-10(14)2-3-12(13(7)15)20(18,19)16-5-8-4-11(17)9(8)6-16/h2-3,8-9,11,17H,4-6H2,1H3/t8-,9+,11-/m1/s1
InChIKeyPJPUYSRFAPILNN-WCABBAIRSA-N
MW336.24 g/mol
LogP2.30
Rot. Bonds2

About (1S,5R,6R)-3-(2,4-dichloro-3-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol

(1S,5R,6R)-3-(2,4-dichloro-3-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol (PubChem CID 138387091) has the molecular formula C13H15Cl2NO3S and a molecular weight of 336.24 g/mol. Its IUPAC name is (1S,5R,6R)-3-(2,4-dichloro-3-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol.

Molecular Properties

Compound Name(1S,5R,6R)-3-(2,4-dichloro-3-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol
PubChem CID138387091
Molecular FormulaC13H15Cl2NO3S
Molecular Weight336.24 g/mol
Exact Mass335.01
IUPAC Name(1S,5R,6R)-3-(2,4-dichloro-3-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol
SMILESCc1c(Cl)ccc(S(=O)(=O)N2C[C@H]3C[C@@H](O)[C@H]3C2)c1Cl
InChIInChI=1S/C13H15Cl2NO3S/c1-7-10(14)2-3-12(13(7)15)20(18,19)16-5-8-4-11(17)9(8)6-16/h2-3,8-9,11,17H,4-6H2,1H3/t8-,9+,11-/m1/s1
InChIKeyPJPUYSRFAPILNN-WCABBAIRSA-N
XLogP2.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,5R,6R)-3-(2,4-dichloro-3-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol with MolForge

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Related Compounds

(1S,5R,6R)-3-(2,4-dichlorophenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol
CID 138377898
1-(2,4-dichloro-3-methylphenyl)sulfonyl-4-methylpiperazine
CID 775480
4-(2,4-dichloro-3-methylphenyl)sulfonylmorpholine
CID 881417
(3S,5S)-3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpiperidine
CID 124680623
1-(2,4-dichloro-3-methylphenyl)sulfonyl-4-(2,5-dichlorophenyl)piperazine
CID 1178553
(3S,4R)-1-(2,4-dichloro-3-nitrophenyl)sulfonylpyrrolidine-3,4-diol
CID 104861912
1-(2,4-dichloro-3-methylphenyl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 2196606
[(3aS,7aR)-2-(2,4-dichloro-3-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154811646
5-(2,4-dichloro-3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 103089094
1-(2,5-dichlorophenyl)sulfonylpyrrolidine-3,4-diol
CID 106672458
2,6-dichloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylaniline
CID 104957703
1-(3,4-dichloro-2-methoxyphenyl)sulfonyl-3,5-dimethylpiperidine
CID 25248844

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-3-(2,4-dichloro-3-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol?
The IUPAC name of (1S,5R,6R)-3-(2,4-dichloro-3-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol (CID 138387091) is (1S,5R,6R)-3-(2,4-dichloro-3-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol.
What is the SMILES notation for (1S,5R,6R)-3-(2,4-dichloro-3-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol?
The canonical SMILES for (1S,5R,6R)-3-(2,4-dichloro-3-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol is Cc1c(Cl)ccc(S(=O)(=O)N2C[C@H]3C[C@@H](O)[C@H]3C2)c1Cl.
What is the InChIKey of (1S,5R,6R)-3-(2,4-dichloro-3-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol?
The InChIKey is PJPUYSRFAPILNN-WCABBAIRSA-N. The full InChI is InChI=1S/C13H15Cl2NO3S/c1-7-10(14)2-3-12(13(7)15)20(18,19)16-5-8-4-11(17)9(8)6-16/h2-3,8-9,11,17H,4-6H2,1H3/t8-,9+,11-/m1/s1.
What are the key properties of (1S,5R,6R)-3-(2,4-dichloro-3-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol?
(1S,5R,6R)-3-(2,4-dichloro-3-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol has a molecular weight of 336.24 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-3-(2,4-dichloro-3-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol is sourced from PubChem (CID 138387091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).