N-[(3-chlorophenyl)methyl]-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

C22H21ClF3N3O4S — CID 90952018

IUPACN-[(3-chlorophenyl)methyl]-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)C1=CC2(CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)ON1
InChIInChI=1S/C22H21ClF3N3O4S/c23-17-5-1-3-15(11-17)14-27-20(30)19-13-21(33-28-19)7-9-29(10-8-21)34(31,32)18-6-2-4-16(12-18)22(24,25)26/h1-6,11-13,28H,7-10,14H2,(H,27,30)
InChIKeyMYZXAPSJWRLJTD-UHFFFAOYSA-N
MW515.94 g/mol
LogP3.62
Rot. Bonds5

About N-[(3-chlorophenyl)methyl]-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

N-[(3-chlorophenyl)methyl]-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 90952018) has the molecular formula C22H21ClF3N3O4S and a molecular weight of 515.94 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID90952018
Molecular FormulaC22H21ClF3N3O4S
Molecular Weight515.94 g/mol
Exact Mass515.09
IUPAC NameN-[(3-chlorophenyl)methyl]-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)C1=CC2(CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)ON1
InChIInChI=1S/C22H21ClF3N3O4S/c23-17-5-1-3-15(11-17)14-27-20(30)19-13-21(33-28-19)7-9-29(10-8-21)34(31,32)18-6-2-4-16(12-18)22(24,25)26/h1-6,11-13,28H,7-10,14H2,(H,27,30)
InChIKeyMYZXAPSJWRLJTD-UHFFFAOYSA-N
XLogP3.62
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.94
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-Benzenesulfonamido-6-methyl-2-oxo-1,2-dihydropyridin-1-YL)-N-[(3-chlorophenyl)methyl]acetamide
CID 53161442
8-(5-chlorothiophen-2-yl)sulfonyl-N-[(2,5-difluorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90851358
N-[(2-fluorophenyl)methyl]-8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91178972
8-(2,5-dichlorophenyl)sulfonyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91425189
N-[(3-chlorophenyl)methyl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 25691517
N-[(3,5-dichlorophenyl)methyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91018741
N-benzyl-8-(3-chlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91235172
(4-Benzylpiperazin-1-yl)-[8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone
CID 91334207
N-[2-(3,4-dichlorophenyl)ethyl]-8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91577326

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 90952018) is N-[(3-chlorophenyl)methyl]-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is O=C(NCc1cccc(Cl)c1)C1=CC2(CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)ON1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is MYZXAPSJWRLJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O4S/c23-17-5-1-3-15(11-17)14-27-20(30)19-13-21(33-28-19)7-9-29(10-8-21)34(31,32)18-6-2-4-16(12-18)22(24,25)26/h1-6,11-13,28H,7-10,14H2,(H,27,30).
What are the key properties of N-[(3-chlorophenyl)methyl]-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
N-[(3-chlorophenyl)methyl]-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 515.94 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 90952018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).