[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone

C19H27ClN2O5S — CID 45231622

IUPAC[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOCC1CCN(C(=O)c2ccc(OC3CCN(S(C)(=O)=O)CC3)c(Cl)c2)C1
InChIInChI=1S/C19H27ClN2O5S/c1-26-13-14-5-8-21(12-14)19(23)15-3-4-18(17(20)11-15)27-16-6-9-22(10-7-16)28(2,24)25/h3-4,11,14,16H,5-10,12-13H2,1-2H3
InChIKeyZXAOPDRPDPHNRI-UHFFFAOYSA-N
MW430.95 g/mol
LogP2.25
Rot. Bonds6

About [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone

[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 45231622) has the molecular formula C19H27ClN2O5S and a molecular weight of 430.95 g/mol. Its IUPAC name is [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID45231622
Molecular FormulaC19H27ClN2O5S
Molecular Weight430.95 g/mol
Exact Mass430.13
IUPAC Name[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOCC1CCN(C(=O)c2ccc(OC3CCN(S(C)(=O)=O)CC3)c(Cl)c2)C1
InChIInChI=1S/C19H27ClN2O5S/c1-26-13-14-5-8-21(12-14)19(23)15-3-4-18(17(20)11-15)27-16-6-9-22(10-7-16)28(2,24)25/h3-4,11,14,16H,5-10,12-13H2,1-2H3
InChIKeyZXAOPDRPDPHNRI-UHFFFAOYSA-N
XLogP2.25
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.95
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 45214837
[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]-(1,2-oxazolidin-2-yl)methanone
CID 42240695
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone
CID 45181445
[4-(1-cyclopentylpiperidin-4-yl)oxy-3-methoxyphenyl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 42462257
3-chloro-N-[(2R)-3-methylbutan-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide
CID 72930889
3-chloro-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide
CID 42518079
3-chloro-N-[2-(diethylamino)ethyl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide
CID 42462227
[3-(azetidin-1-ylsulfonyl)phenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 72920384
(3-chloro-4-methylphenyl)-[(3R)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone
CID 96568375
(4-bromo-3-chlorophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 113259178

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 45231622) is [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone is COCC1CCN(C(=O)c2ccc(OC3CCN(S(C)(=O)=O)CC3)c(Cl)c2)C1.
What is the InChIKey of [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is ZXAOPDRPDPHNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O5S/c1-26-13-14-5-8-21(12-14)19(23)15-3-4-18(17(20)11-15)27-16-6-9-22(10-7-16)28(2,24)25/h3-4,11,14,16H,5-10,12-13H2,1-2H3.
What are the key properties of [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
[3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 430.95 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 45231622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).