4-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.1.1]hexane

C16H21NO3S — CID 165483072

IUPAC4-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.1.1]hexane
SMILESCc1ccc(S(=O)(=O)N2CC3(OCC4CC4)CC2C3)cc1
InChIInChI=1S/C16H21NO3S/c1-12-2-6-15(7-3-12)21(18,19)17-11-16(8-14(17)9-16)20-10-13-4-5-13/h2-3,6-7,13-14H,4-5,8-11H2,1H3
InChIKeyZQGUPJIEVLDDFD-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.33
Rot. Bonds5

About 4-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.1.1]hexane

4-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.1.1]hexane (PubChem CID 165483072) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.1.1]hexane.

Molecular Properties

Compound Name4-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.1.1]hexane
PubChem CID165483072
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name4-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.1.1]hexane
SMILESCc1ccc(S(=O)(=O)N2CC3(OCC4CC4)CC2C3)cc1
InChIInChI=1S/C16H21NO3S/c1-12-2-6-15(7-3-12)21(18,19)17-11-16(8-14(17)9-16)20-10-13-4-5-13/h2-3,6-7,13-14H,4-5,8-11H2,1H3
InChIKeyZQGUPJIEVLDDFD-UHFFFAOYSA-N
XLogP2.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,4R,7R)-7-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
CID 124816029
1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 11140100
1-[[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-2,2,6,6-tetramethylpiperidine
CID 78099254
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879
1-(4-methylphenyl)sulfonyl-2-[2-[2-[1-(4-methylphenyl)sulfonylazetidin-2-yl]ethoxy]ethyl]azetidine
CID 165355383
(4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine
CID 6979389
2-(fluoromethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 134964505
3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-ol
CID 11777132
2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine
CID 2844836
4-methyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzenesulfonamide
CID 998279
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.1.1]hexane?
The IUPAC name of 4-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.1.1]hexane (CID 165483072) is 4-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.1.1]hexane.
What is the SMILES notation for 4-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.1.1]hexane?
The canonical SMILES for 4-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.1.1]hexane is Cc1ccc(S(=O)(=O)N2CC3(OCC4CC4)CC2C3)cc1.
What is the InChIKey of 4-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.1.1]hexane?
The InChIKey is ZQGUPJIEVLDDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-12-2-6-15(7-3-12)21(18,19)17-11-16(8-14(17)9-16)20-10-13-4-5-13/h2-3,6-7,13-14H,4-5,8-11H2,1H3.
What are the key properties of 4-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.1.1]hexane?
4-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.1.1]hexane has a molecular weight of 307.41 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxy)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.1.1]hexane is sourced from PubChem (CID 165483072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).