[(1S,5S,6S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol

C16H23NO4S — CID 139020947

IUPAC[(1S,5S,6S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol
SMILESCOc1cc(C)c(S(=O)(=O)N2C[C@H]3C[C@H](CO)[C@H]3C2)cc1C
InChIInChI=1S/C16H23NO4S/c1-10-5-16(11(2)4-15(10)21-3)22(19,20)17-7-12-6-13(9-18)14(12)8-17/h4-5,12-14,18H,6-9H2,1-3H3/t12-,13-,14+/m1/s1
InChIKeyAOYSOGGEXWULAH-MCIONIFRSA-N
MW325.43 g/mol
LogP1.56
Rot. Bonds4

About [(1S,5S,6S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol

[(1S,5S,6S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol (PubChem CID 139020947) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is [(1S,5S,6S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol.

Molecular Properties

Compound Name[(1S,5S,6S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol
PubChem CID139020947
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name[(1S,5S,6S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol
SMILESCOc1cc(C)c(S(=O)(=O)N2C[C@H]3C[C@H](CO)[C@H]3C2)cc1C
InChIInChI=1S/C16H23NO4S/c1-10-5-16(11(2)4-15(10)21-3)22(19,20)17-7-12-6-13(9-18)14(12)8-17/h4-5,12-14,18H,6-9H2,1-3H3/t12-,13-,14+/m1/s1
InChIKeyAOYSOGGEXWULAH-MCIONIFRSA-N
XLogP1.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,5S,6S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol with MolForge

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Related Compounds

[(3R,4R)-4-[(dimethylamino)methyl]-1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 86283254
1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidine
CID 801464
[1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119972005
1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 43845453
3-ethoxy-1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidine
CID 47958271
4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1-methylpiperazin-2-one
CID 110708150
1-(4-methoxy-2,5-dimethylphenyl)sulfonyl-3-methylpiperidine
CID 3144185
1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidin-3-amine
CID 119959644
cyclobutyl-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110818749
1-ethyl-4-(5-methoxy-2,4-dimethylphenyl)sulfonylpiperazine
CID 6464192
N-butan-2-yl-1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 113002877
4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1-methyl-2-phenylpiperazine
CID 110418562

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol?
The IUPAC name of [(1S,5S,6S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol (CID 139020947) is [(1S,5S,6S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol.
What is the SMILES notation for [(1S,5S,6S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol?
The canonical SMILES for [(1S,5S,6S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol is COc1cc(C)c(S(=O)(=O)N2C[C@H]3C[C@H](CO)[C@H]3C2)cc1C.
What is the InChIKey of [(1S,5S,6S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol?
The InChIKey is AOYSOGGEXWULAH-MCIONIFRSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-10-5-16(11(2)4-15(10)21-3)22(19,20)17-7-12-6-13(9-18)14(12)8-17/h4-5,12-14,18H,6-9H2,1-3H3/t12-,13-,14+/m1/s1.
What are the key properties of [(1S,5S,6S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol?
[(1S,5S,6S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol has a molecular weight of 325.43 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol is sourced from PubChem (CID 139020947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).