[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone

C20H28ClN3O4S — CID 146372770

IUPAC[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone
SMILESCC1(C)COCN1C(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C20H28ClN3O4S/c1-20(2)13-28-14-24(20)19(25)22-11-18(12-22)29(26,27)23-9-7-16(8-10-23)15-3-5-17(21)6-4-15/h3-6,16,18H,7-14H2,1-2H3
InChIKeyQLLKYSDMKKFDID-UHFFFAOYSA-N
MW441.98 g/mol
LogP2.72
Rot. Bonds3

About [3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone

[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone (PubChem CID 146372770) has the molecular formula C20H28ClN3O4S and a molecular weight of 441.98 g/mol. Its IUPAC name is [3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone.

Molecular Properties

Compound Name[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone
PubChem CID146372770
Molecular FormulaC20H28ClN3O4S
Molecular Weight441.98 g/mol
Exact Mass441.15
IUPAC Name[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone
SMILESCC1(C)COCN1C(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C20H28ClN3O4S/c1-20(2)13-28-14-24(20)19(25)22-11-18(12-22)29(26,27)23-9-7-16(8-10-23)15-3-5-17(21)6-4-15/h3-6,16,18H,7-14H2,1-2H3
InChIKeyQLLKYSDMKKFDID-UHFFFAOYSA-N
XLogP2.72
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.98
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonyl-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]azetidine-1-carboxamide
CID 146372942
3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonyl-N-(1-hydroxy-3-methylbutan-2-yl)azetidine-1-carboxamide
CID 146372943
N-tert-butyl-3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxamide
CID 146373057
[3-[4-(4-Chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-morpholin-4-ylmethanone
CID 146373200
N-[(2R)-3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonyl-1-hydroxy-3-methylbutan-2-yl]azetidine-1-carboxamide
CID 153452701

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone?
The IUPAC name of [3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone (CID 146372770) is [3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone.
What is the SMILES notation for [3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone?
The canonical SMILES for [3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone is CC1(C)COCN1C(=O)N1CC(S(=O)(=O)N2CCC(c3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of [3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone?
The InChIKey is QLLKYSDMKKFDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O4S/c1-20(2)13-28-14-24(20)19(25)22-11-18(12-22)29(26,27)23-9-7-16(8-10-23)15-3-5-17(21)6-4-15/h3-6,16,18H,7-14H2,1-2H3.
What are the key properties of [3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone?
[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone has a molecular weight of 441.98 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone is sourced from PubChem (CID 146372770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).