N-[2-(3,4-dichlorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

C23H22Cl2F3N3O5S — CID 90963837

IUPACN-[2-(3,4-dichlorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NCCc1ccc(Cl)c(Cl)c1)C1=CC2(CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)ON1
InChIInChI=1S/C23H22Cl2F3N3O5S/c24-18-6-1-15(13-19(18)25)7-10-29-21(32)20-14-22(36-30-20)8-11-31(12-9-22)37(33,34)17-4-2-16(3-5-17)35-23(26,27)28/h1-6,13-14,30H,7-12H2,(H,29,32)
InChIKeyBLUGHRNELJNPEO-UHFFFAOYSA-N
MW580.41 g/mol
LogP4.19
Rot. Bonds7

About N-[2-(3,4-dichlorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

N-[2-(3,4-dichlorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 90963837) has the molecular formula C23H22Cl2F3N3O5S and a molecular weight of 580.41 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID90963837
Molecular FormulaC23H22Cl2F3N3O5S
Molecular Weight580.41 g/mol
Exact Mass579.06
IUPAC NameN-[2-(3,4-dichlorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NCCc1ccc(Cl)c(Cl)c1)C1=CC2(CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)ON1
InChIInChI=1S/C23H22Cl2F3N3O5S/c24-18-6-1-15(13-19(18)25)7-10-29-21(32)20-14-22(36-30-20)8-11-31(12-9-22)37(33,34)17-4-2-16(3-5-17)35-23(26,27)28/h1-6,13-14,30H,7-12H2,(H,29,32)
InChIKeyBLUGHRNELJNPEO-UHFFFAOYSA-N
XLogP4.19
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.41
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide
CID 44533723
3-(3,4-dichlorophenyl)-N-[5-[4-[3-[(4-methoxyphenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide
CID 44533726
(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-methoxyphenyl)sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide
CID 44533734
N-[2-(3,4-dichlorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 67392500
[8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl] N-[2-(3,4-dichlorophenyl)ethyl]carbamate
CID 69770661
N-[2-(2-fluorophenyl)ethyl]-8-(4-methoxyphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90721842
N-[2-(4-fluorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91178092
N-(1,3-diphenylpropan-2-yl)-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91242368
N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164861812
tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamate
CID 164862006
Tert-butyl 4-[2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate
CID 164862045
tert-butyl N-[(2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]carbamate
CID 164862069

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 90963837) is N-[2-(3,4-dichlorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is O=C(NCCc1ccc(Cl)c(Cl)c1)C1=CC2(CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)ON1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is BLUGHRNELJNPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F3N3O5S/c24-18-6-1-15(13-19(18)25)7-10-29-21(32)20-14-22(36-30-20)8-11-31(12-9-22)37(33,34)17-4-2-16(3-5-17)35-23(26,27)28/h1-6,13-14,30H,7-12H2,(H,29,32).
What are the key properties of N-[2-(3,4-dichlorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
N-[2-(3,4-dichlorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 580.41 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 90963837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).