(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-N-methyl-N-(oxan-4-yl)-8-azabicyclo[3.2.1]octan-3-amine

C20H28F2N2O4S — CID 168996152

IUPAC(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-N-methyl-N-(oxan-4-yl)-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN(C1CCOCC1)C1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H28F2N2O4S/c1-23(14-8-10-27-11-9-14)17-12-15-2-3-16(13-17)24(15)29(25,26)19-6-4-18(5-7-19)28-20(21)22/h4-7,14-17,20H,2-3,8-13H2,1H3/t15-,16+,17?
InChIKeyMGPWBVNQWVJVCP-SJPCQFCGSA-N
MW430.52 g/mol
LogP3.08
Rot. Bonds6

About (1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-N-methyl-N-(oxan-4-yl)-8-azabicyclo[3.2.1]octan-3-amine

(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-N-methyl-N-(oxan-4-yl)-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 168996152) has the molecular formula C20H28F2N2O4S and a molecular weight of 430.52 g/mol. Its IUPAC name is (1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-N-methyl-N-(oxan-4-yl)-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-N-methyl-N-(oxan-4-yl)-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID168996152
Molecular FormulaC20H28F2N2O4S
Molecular Weight430.52 g/mol
Exact Mass430.17
IUPAC Name(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-N-methyl-N-(oxan-4-yl)-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN(C1CCOCC1)C1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H28F2N2O4S/c1-23(14-8-10-27-11-9-14)17-12-15-2-3-16(13-17)24(15)29(25,26)19-6-4-18(5-7-19)28-20(21)22/h4-7,14-17,20H,2-3,8-13H2,1H3/t15-,16+,17?
InChIKeyMGPWBVNQWVJVCP-SJPCQFCGSA-N
XLogP3.08
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 1121648
4-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzene-1-sulfonamide
CID 715058
1-[2-[(2R)-1-[3-(2-(18F)fluoroethoxy)phenyl]sulfonylpyrrolidin-2-yl]ethyl]-4-methylpiperidine
CID 168283760
Tasin-1
CID 1329829
(1S,4S)-2-(4-methoxyphenylsulfonyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 25192962
1'-((4-(Difluoromethoxy)phenyl)sulfonyl)-4-methyl-1,4'-bipiperidine
CID 118308421
1-[1-[4-(Difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-3-methylpiperidine
CID 118314260
4-Methyl-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]piperidine
CID 141659834
4-Methyl-1-[1-(4-propoxyphenyl)sulfonylpiperidin-4-yl]piperidine
CID 146666610
1-(4-Methoxyphenyl)sulfonyl-4-piperidin-1-ylpiperidine
CID 660285
4-((4-Methoxyphenyl)sulfonyl)-8-(methylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane
CID 7384391
4-((4-Methoxyphenyl)sulfonyl)-8-(phenylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane
CID 16830268

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-N-methyl-N-(oxan-4-yl)-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of (1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-N-methyl-N-(oxan-4-yl)-8-azabicyclo[3.2.1]octan-3-amine (CID 168996152) is (1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-N-methyl-N-(oxan-4-yl)-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for (1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-N-methyl-N-(oxan-4-yl)-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for (1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-N-methyl-N-(oxan-4-yl)-8-azabicyclo[3.2.1]octan-3-amine is CN(C1CCOCC1)C1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of (1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-N-methyl-N-(oxan-4-yl)-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is MGPWBVNQWVJVCP-SJPCQFCGSA-N. The full InChI is InChI=1S/C20H28F2N2O4S/c1-23(14-8-10-27-11-9-14)17-12-15-2-3-16(13-17)24(15)29(25,26)19-6-4-18(5-7-19)28-20(21)22/h4-7,14-17,20H,2-3,8-13H2,1H3/t15-,16+,17?.
What are the key properties of (1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-N-methyl-N-(oxan-4-yl)-8-azabicyclo[3.2.1]octan-3-amine?
(1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-N-methyl-N-(oxan-4-yl)-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 430.52 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-[4-(difluoromethoxy)phenyl]sulfonyl-N-methyl-N-(oxan-4-yl)-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 168996152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).