oxan-4-yl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate

C20H27ClN2O5S — CID 146373231

IUPACoxan-4-yl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
SMILESO=C(OC1CCOCC1)N1CC(S(=O)(=O)N2CCC(c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C20H27ClN2O5S/c21-17-3-1-15(2-4-17)16-5-9-23(10-6-16)29(25,26)19-13-22(14-19)20(24)28-18-7-11-27-12-8-18/h1-4,16,18-19H,5-14H2
InChIKeyDCAZQBJATYSSTH-UHFFFAOYSA-N
MW442.97 g/mol
LogP2.85
Rot. Bonds4

About oxan-4-yl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate

oxan-4-yl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate (PubChem CID 146373231) has the molecular formula C20H27ClN2O5S and a molecular weight of 442.97 g/mol. Its IUPAC name is oxan-4-yl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
PubChem CID146373231
Molecular FormulaC20H27ClN2O5S
Molecular Weight442.97 g/mol
Exact Mass442.13
IUPAC Nameoxan-4-yl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
SMILESO=C(OC1CCOCC1)N1CC(S(=O)(=O)N2CCC(c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C20H27ClN2O5S/c21-17-3-1-15(2-4-17)16-5-9-23(10-6-16)29(25,26)19-13-22(14-19)20(24)28-18-7-11-27-12-8-18/h1-4,16,18-19H,5-14H2
InChIKeyDCAZQBJATYSSTH-UHFFFAOYSA-N
XLogP2.85
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
CID 146372763
[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 146372805
Tert-butyl 3-[4-(4-chloro-2-methylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
CID 146372867
[3-[4-(4-Chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-morpholin-4-ylmethanone
CID 146373200
3-[4-(4-Chlorophenyl)piperidin-1-yl]sulfonyl-2-(oxan-4-yl)azetidine-1-carboxylic acid
CID 156184531

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate?
The IUPAC name of oxan-4-yl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate (CID 146373231) is oxan-4-yl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate.
What is the SMILES notation for oxan-4-yl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate?
The canonical SMILES for oxan-4-yl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate is O=C(OC1CCOCC1)N1CC(S(=O)(=O)N2CCC(c3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of oxan-4-yl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate?
The InChIKey is DCAZQBJATYSSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O5S/c21-17-3-1-15(2-4-17)16-5-9-23(10-6-16)29(25,26)19-13-22(14-19)20(24)28-18-7-11-27-12-8-18/h1-4,16,18-19H,5-14H2.
What are the key properties of oxan-4-yl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate?
oxan-4-yl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate has a molecular weight of 442.97 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate is sourced from PubChem (CID 146373231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).