N-(2-chlorophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzamide

C20H20ClFN2O5S — CID 4216299

IUPACN-(2-chlorophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzamide
SMILESO=C(Nc1ccccc1Cl)c1ccc(F)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C20H20ClFN2O5S/c21-15-3-1-2-4-17(15)23-19(25)14-5-6-16(22)18(13-14)30(26,27)24-9-7-20(8-10-24)28-11-12-29-20/h1-6,13H,7-12H2,(H,23,25)
InChIKeyJXDCHDWSDRQBBX-UHFFFAOYSA-N
MW454.91 g/mol
LogP3.26
Rot. Bonds4

About N-(2-chlorophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzamide

N-(2-chlorophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzamide (PubChem CID 4216299) has the molecular formula C20H20ClFN2O5S and a molecular weight of 454.91 g/mol. Its IUPAC name is N-(2-chlorophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzamide
PubChem CID4216299
Molecular FormulaC20H20ClFN2O5S
Molecular Weight454.91 g/mol
Exact Mass454.08
IUPAC NameN-(2-chlorophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzamide
SMILESO=C(Nc1ccccc1Cl)c1ccc(F)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C20H20ClFN2O5S/c21-15-3-1-2-4-17(15)23-19(25)14-5-6-16(22)18(13-14)30(26,27)24-9-7-20(8-10-24)28-11-12-29-20/h1-6,13H,7-12H2,(H,23,25)
InChIKeyJXDCHDWSDRQBBX-UHFFFAOYSA-N
XLogP3.26
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-chlorophenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26575157
methyl 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzoate
CID 47954746
N-(2,4-dichlorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-2-fluorobenzamide
CID 3589301
N-(2-ethylsulfonylphenyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 55613673
N-[2-(cyclopropylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37029500
N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55896344
N-(2-benzylphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37024629
N-[2-chloro-5-(dimethylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55669763
N-[4-chloro-2-(trifluoromethyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 92647835
N-(2-ethoxyphenyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 2302190
N-(3,5-dichlorophenyl)-4-fluoro-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4075000
N-(2-chlorophenyl)-3-(cycloheptylsulfamoyl)-4-fluorobenzamide
CID 5008740

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzamide?
The IUPAC name of N-(2-chlorophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzamide (CID 4216299) is N-(2-chlorophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzamide.
What is the SMILES notation for N-(2-chlorophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzamide?
The canonical SMILES for N-(2-chlorophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzamide is O=C(Nc1ccccc1Cl)c1ccc(F)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c1.
What is the InChIKey of N-(2-chlorophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzamide?
The InChIKey is JXDCHDWSDRQBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O5S/c21-15-3-1-2-4-17(15)23-19(25)14-5-6-16(22)18(13-14)30(26,27)24-9-7-20(8-10-24)28-11-12-29-20/h1-6,13H,7-12H2,(H,23,25).
What are the key properties of N-(2-chlorophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzamide?
N-(2-chlorophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzamide has a molecular weight of 454.91 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-4-fluorobenzamide is sourced from PubChem (CID 4216299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).