(1S,4R,7R)-7-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane

C17H23NO3S — CID 124816029

IUPAC(1S,4R,7R)-7-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3CC[C@H]2[C@@H]3OCC2CC2)cc1
InChIInChI=1S/C17H23NO3S/c1-12-2-7-15(8-3-12)22(19,20)18-10-14-6-9-16(18)17(14)21-11-13-4-5-13/h2-3,7-8,13-14,16-17H,4-6,9-11H2,1H3/t14-,16+,17-/m1/s1
InChIKeyYEOUUQPIIUULEC-HYVNUMGLSA-N
MW321.44 g/mol
LogP2.57
Rot. Bonds5

About (1S,4R,7R)-7-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane

(1S,4R,7R)-7-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane (PubChem CID 124816029) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is (1S,4R,7R)-7-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4R,7R)-7-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
PubChem CID124816029
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name(1S,4R,7R)-7-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3CC[C@H]2[C@@H]3OCC2CC2)cc1
InChIInChI=1S/C17H23NO3S/c1-12-2-7-15(8-3-12)22(19,20)18-10-14-6-9-16(18)17(14)21-11-13-4-5-13/h2-3,7-8,13-14,16-17H,4-6,9-11H2,1H3/t14-,16+,17-/m1/s1
InChIKeyYEOUUQPIIUULEC-HYVNUMGLSA-N
XLogP2.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,4R,7R)-7-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane with MolForge

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Related Compounds

(1R,4S,7R)-7-methoxy-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
CID 124547473
(1R,4S,7R)-7-ethoxy-2-(4-methoxyphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
CID 124799858
4-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.1.1]hexane
CID 165483072
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644
(1S,3S,4R,6R)-3,4-dibromo-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane
CID 124525352
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 11140100
(1R,4R,6S)-6-ethenyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
CID 50900433
(7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine
CID 101249934
2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine
CID 2844836
(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962425

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7R)-7-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4R,7R)-7-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane (CID 124816029) is (1S,4R,7R)-7-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4R,7R)-7-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4R,7R)-7-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane is Cc1ccc(S(=O)(=O)N2C[C@H]3CC[C@H]2[C@@H]3OCC2CC2)cc1.
What is the InChIKey of (1S,4R,7R)-7-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane?
The InChIKey is YEOUUQPIIUULEC-HYVNUMGLSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-12-2-7-15(8-3-12)22(19,20)18-10-14-6-9-16(18)17(14)21-11-13-4-5-13/h2-3,7-8,13-14,16-17H,4-6,9-11H2,1H3/t14-,16+,17-/m1/s1.
What are the key properties of (1S,4R,7R)-7-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane?
(1S,4R,7R)-7-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane has a molecular weight of 321.44 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R)-7-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 124816029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).