[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone

C21H30ClN3O4S — CID 146372805

IUPAC[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)N2CC(S(=O)(=O)N3CCC(c4ccc(Cl)cc4)CC3)C2)C[C@H](C)O1
InChIInChI=1S/C21H30ClN3O4S/c1-15-11-23(12-16(2)29-15)21(26)24-13-20(14-24)30(27,28)25-9-7-18(8-10-25)17-3-5-19(22)6-4-17/h3-6,15-16,18,20H,7-14H2,1-2H3/t15-,16+
InChIKeyDACFUIYSRFNXEX-IYBDPMFKSA-N
MW456.01 g/mol
LogP2.76
Rot. Bonds3

About [3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone

[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 146372805) has the molecular formula C21H30ClN3O4S and a molecular weight of 456.01 g/mol. Its IUPAC name is [3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
PubChem CID146372805
Molecular FormulaC21H30ClN3O4S
Molecular Weight456.01 g/mol
Exact Mass455.16
IUPAC Name[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)N2CC(S(=O)(=O)N3CCC(c4ccc(Cl)cc4)CC3)C2)C[C@H](C)O1
InChIInChI=1S/C21H30ClN3O4S/c1-15-11-23(12-16(2)29-15)21(26)24-13-20(14-24)30(27,28)25-9-7-18(8-10-25)17-3-5-19(22)6-4-17/h3-6,15-16,18,20H,7-14H2,1-2H3/t15-,16+
InChIKeyDACFUIYSRFNXEX-IYBDPMFKSA-N
XLogP2.76
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.01
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

{1-[(4-Chlorobenzyl)sulfonyl]piperidin-4-yl}(morpholin-4-yl)methanone
CID 17744496
N-[(E)-2-(4-chlorophenyl)prop-1-enyl]sulfonylmorpholine-4-carboxamide
CID 22750915
1-[4-(4-Chlorophenyl)piperidin-1-yl]sulfonyl-5-morpholin-4-ylpentan-2-one
CID 23133425
N-[2-(4-chlorophenyl)prop-1-enylsulfonyl]morpholine-4-carboxamide
CID 54552197
5-[4-(4-Chlorophenyl)piperidin-1-yl]sulfonyl-5-morpholin-4-ylpentan-2-one
CID 69962418
Tert-butyl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
CID 146372763
[3-[4-(4-Chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone
CID 146372770
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
[3-[4-(4-Chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-morpholin-4-ylmethanone
CID 146373200
Oxan-4-yl 3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
CID 146373231
4-{1-[2-(4-Chlorophenyl)ethenesulfonyl]piperidine-4-carbonyl}morpholine
CID 17404853

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The IUPAC name of [3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone (CID 146372805) is [3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for [3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for [3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone is C[C@@H]1CN(C(=O)N2CC(S(=O)(=O)N3CCC(c4ccc(Cl)cc4)CC3)C2)C[C@H](C)O1.
What is the InChIKey of [3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The InChIKey is DACFUIYSRFNXEX-IYBDPMFKSA-N. The full InChI is InChI=1S/C21H30ClN3O4S/c1-15-11-23(12-16(2)29-15)21(26)24-13-20(14-24)30(27,28)25-9-7-18(8-10-25)17-3-5-19(22)6-4-17/h3-6,15-16,18,20H,7-14H2,1-2H3/t15-,16+.
What are the key properties of [3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
[3-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylazetidin-1-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone has a molecular weight of 456.01 g/mol, XLogP of 2.76, 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]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 146372805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).