[8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate

C22H19Cl2F4N3O5S — CID 87987988

IUPAC[8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESO=C(NCc1cc(F)cc(C(F)(F)F)c1)OC1=NOC2(CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)C1
InChIInChI=1S/C22H19Cl2F4N3O5S/c23-15-1-2-17(24)18(10-15)37(33,34)31-5-3-21(4-6-31)11-19(30-36-21)35-20(32)29-12-13-7-14(22(26,27)28)9-16(25)8-13/h1-2,7-10H,3-6,11-12H2,(H,29,32)
InChIKeyOFILANNITNGGCZ-UHFFFAOYSA-N
MW584.38 g/mol
LogP5.33
Rot. Bonds4

About [8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate

[8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 87987988) has the molecular formula C22H19Cl2F4N3O5S and a molecular weight of 584.38 g/mol. Its IUPAC name is [8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name[8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID87987988
Molecular FormulaC22H19Cl2F4N3O5S
Molecular Weight584.38 g/mol
Exact Mass583.04
IUPAC Name[8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate
SMILESO=C(NCc1cc(F)cc(C(F)(F)F)c1)OC1=NOC2(CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)C1
InChIInChI=1S/C22H19Cl2F4N3O5S/c23-15-1-2-17(24)18(10-15)37(33,34)31-5-3-21(4-6-31)11-19(30-36-21)35-20(32)29-12-13-7-14(22(26,27)28)9-16(25)8-13/h1-2,7-10H,3-6,11-12H2,(H,29,32)
InChIKeyOFILANNITNGGCZ-UHFFFAOYSA-N
XLogP5.33
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.38
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl N-[(4-chlorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid
CID 67041571
1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl N-[(4-chlorophenyl)methyl]carbamate;hydrochloride
CID 67041485
(4-benzylpiperazin-1-yl)-[8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]methanone
CID 67393191
[5-(2,5-dichlorophenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-yl] N-[(2,4-difluorophenyl)methyl]carbamate
CID 69476512
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 5079389
[1-(2,5-dichlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate
CID 87446106
N-(2-cyanoethyl)-8-(2,5-dichlorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 10165602
N-(2-phenoxyethyl)-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 67393735
2-(4-chloro-2-pyrrolidin-1-ylsulfonylphenoxy)-N-[(4-fluorophenyl)methyl]acetamide
CID 92647820
1-(2,5-dichlorophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium
CID 4107120
N-[(4-chlorophenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide;formamide
CID 69317622
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
CID 5079371

Frequently Asked Questions

What is the IUPAC name of [8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of [8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate (CID 87987988) is [8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for [8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for [8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate is O=C(NCc1cc(F)cc(C(F)(F)F)c1)OC1=NOC2(CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)C1.
What is the InChIKey of [8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is OFILANNITNGGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F4N3O5S/c23-15-1-2-17(24)18(10-15)37(33,34)31-5-3-21(4-6-31)11-19(30-36-21)35-20(32)29-12-13-7-14(22(26,27)28)9-16(25)8-13/h1-2,7-10H,3-6,11-12H2,(H,29,32).
What are the key properties of [8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate?
[8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 584.38 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2,5-dichlorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 87987988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).