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

C23H22Cl2F3N3O5S — CID 67392500

IUPACN-[2-(3,4-dichlorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
SMILESO=C(NCCc1ccc(Cl)c(Cl)c1)C1=NOC2(CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)C1
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/h1-6,13H,7-12,14H2,(H,29,32)
InChIKeyUVPHIWXUWOXDCC-UHFFFAOYSA-N
MW580.41 g/mol
LogP4.55
Rot. Bonds7

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

N-[2-(3,4-dichlorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide (PubChem CID 67392500) 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-2-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-2-ene-3-carboxamide
PubChem CID67392500
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-2-ene-3-carboxamide
SMILESO=C(NCCc1ccc(Cl)c(Cl)c1)C1=NOC2(CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)C1
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/h1-6,13H,7-12,14H2,(H,29,32)
InChIKeyUVPHIWXUWOXDCC-UHFFFAOYSA-N
XLogP4.55
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.41
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-2-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-2-ene-3-carboxamide (CID 67392500) is N-[2-(3,4-dichlorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-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-2-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-2-ene-3-carboxamide is O=C(NCCc1ccc(Cl)c(Cl)c1)C1=NOC2(CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)C1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide?
The InChIKey is UVPHIWXUWOXDCC-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/h1-6,13H,7-12,14H2,(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-2-ene-3-carboxamide?
N-[2-(3,4-dichlorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide has a molecular weight of 580.41 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 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-2-ene-3-carboxamide is sourced from PubChem (CID 67392500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).