N-[(4-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide

C20H28ClN3O5S — CID 22552816

IUPACN-[(4-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)C1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1
InChIInChI=1S/C20H28ClN3O5S/c21-18-5-3-16(4-6-18)14-22-19(25)17-2-1-9-24(15-17)30(26,27)23-10-7-20(8-11-23)28-12-13-29-20/h3-6,17H,1-2,7-15H2,(H,22,25)
InChIKeyQTBSBFGFKXGQCS-UHFFFAOYSA-N
MW457.98 g/mol
LogP1.75
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide

N-[(4-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide (PubChem CID 22552816) has the molecular formula C20H28ClN3O5S and a molecular weight of 457.98 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide
PubChem CID22552816
Molecular FormulaC20H28ClN3O5S
Molecular Weight457.98 g/mol
Exact Mass457.14
IUPAC NameN-[(4-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)C1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1
InChIInChI=1S/C20H28ClN3O5S/c21-18-5-3-16(4-6-18)14-22-19(25)17-2-1-9-24(15-17)30(26,27)23-10-7-20(8-11-23)28-12-13-29-20/h3-6,17H,1-2,7-15H2,(H,22,25)
InChIKeyQTBSBFGFKXGQCS-UHFFFAOYSA-N
XLogP1.75
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.98
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[(2-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide
CID 92687016
(3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-phenylethyl)piperidine-3-carboxamide
CID 92687039
1-(azepan-1-ylsulfonyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 20911306
(3S)-N-[(4-fluorophenyl)methyl]-1-[(3R)-3-[(4-fluorophenyl)methylcarbamoyl]piperidin-1-yl]sulfonylpiperidine-3-carboxamide
CID 98222096
1-(4-chlorophenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide
CID 43874836
(3S)-1-(4-chlorophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide
CID 35617033
(3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide
CID 92687076
N-butan-2-yl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide
CID 22552814
(3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide
CID 92687080
(3R)-N-[(2-chlorophenyl)methyl]-1-morpholin-4-ylsulfonylpiperidine-3-carboxamide
CID 92686919
N-[(4-chlorophenyl)methyl]-1-cyclopropylsulfonylazetidine-3-carboxamide
CID 90513373
N-[(3-bromophenyl)methyl]-1-morpholin-4-ylsulfonylpiperidine-3-carboxamide
CID 22552799

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide (CID 22552816) is N-[(4-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide is O=C(NCc1ccc(Cl)cc1)C1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide?
The InChIKey is QTBSBFGFKXGQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O5S/c21-18-5-3-16(4-6-18)14-22-19(25)17-2-1-9-24(15-17)30(26,27)23-10-7-20(8-11-23)28-12-13-29-20/h3-6,17H,1-2,7-15H2,(H,22,25).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide?
N-[(4-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide has a molecular weight of 457.98 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide is sourced from PubChem (CID 22552816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).