[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone

C19H25ClN2O4S — CID 45181445

IUPAC[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone
SMILESCS(=O)(=O)N1CCC(Oc2ccc(C(=O)N3C[C@H]4CC[C@H]3C4)cc2Cl)CC1
InChIInChI=1S/C19H25ClN2O4S/c1-27(24,25)21-8-6-16(7-9-21)26-18-5-3-14(11-17(18)20)19(23)22-12-13-2-4-15(22)10-13/h3,5,11,13,15-16H,2,4,6-10,12H2,1H3/t13-,15-/m0/s1
InChIKeyRYIIXDGTPQQLAA-ZFWWWQNUSA-N
MW412.94 g/mol
LogP2.77
Rot. Bonds4

About [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone

[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone (PubChem CID 45181445) has the molecular formula C19H25ClN2O4S and a molecular weight of 412.94 g/mol. Its IUPAC name is [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone.

Molecular Properties

Compound Name[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone
PubChem CID45181445
Molecular FormulaC19H25ClN2O4S
Molecular Weight412.94 g/mol
Exact Mass412.12
IUPAC Name[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone
SMILESCS(=O)(=O)N1CCC(Oc2ccc(C(=O)N3C[C@H]4CC[C@H]3C4)cc2Cl)CC1
InChIInChI=1S/C19H25ClN2O4S/c1-27(24,25)21-8-6-16(7-9-21)26-18-5-3-14(11-17(18)20)19(23)22-12-13-2-4-15(22)10-13/h3,5,11,13,15-16H,2,4,6-10,12H2,1H3/t13-,15-/m0/s1
InChIKeyRYIIXDGTPQQLAA-ZFWWWQNUSA-N
XLogP2.77
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.94
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-piperidin-1-ylmethanone
CID 72870356
[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[(2S)-2-ethylpiperidin-1-yl]methanone
CID 42094721
[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 45214837
[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-(1,2-oxazolidin-2-yl)methanone
CID 42240695
[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 45231622
3-chloro-N-[(2R)-3-methylbutan-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide
CID 72930889
2-azabicyclo[2.2.1]heptan-2-yl-(3-hydroxy-4-methoxyphenyl)methanone
CID 79601259
3-chloro-N-[2-(diethylamino)ethyl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide
CID 42462227
4-[3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]phenoxy]-N,N-dimethylpiperidine-1-sulfonamide
CID 133138526
2-azabicyclo[2.2.1]heptan-2-yl-(4-methylsulfonylphenyl)methanone
CID 47318080
3-chloro-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide
CID 42518079
N-benzyl-3-chloro-N-ethyl-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide
CID 26331767

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone?
The IUPAC name of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone (CID 45181445) is [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone.
What is the SMILES notation for [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone?
The canonical SMILES for [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone is CS(=O)(=O)N1CCC(Oc2ccc(C(=O)N3C[C@H]4CC[C@H]3C4)cc2Cl)CC1.
What is the InChIKey of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone?
The InChIKey is RYIIXDGTPQQLAA-ZFWWWQNUSA-N. The full InChI is InChI=1S/C19H25ClN2O4S/c1-27(24,25)21-8-6-16(7-9-21)26-18-5-3-14(11-17(18)20)19(23)22-12-13-2-4-15(22)10-13/h3,5,11,13,15-16H,2,4,6-10,12H2,1H3/t13-,15-/m0/s1.
What are the key properties of [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone?
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone has a molecular weight of 412.94 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone is sourced from PubChem (CID 45181445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).