2-chloroacetyl chloride;2-chloro-N-methyl-N-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide;8-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C52H53Cl3F6N8O10S2 — CID 161350652

IUPAC2-chloroacetyl chloride;2-chloro-N-methyl-N-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide;8-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCNc1ccc(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(c2cccc(OC(F)(F)F)c2)NC3=O)c(C)c1.Cc1cc(N(C)C(=O)CCl)ccc1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O.O=C(Cl)CCl
InChIInChI=1S/C26H26ClF3N4O5S.C24H25F3N4O4S.C2H2Cl2O/c1-17-14-20(33(2)22(35)16-27)7-6-18(17)8-13-40(37,38)34-11-9-25(10-12-34)24(36)31-23(32-25)19-4-3-5-21(15-19)39-26(28,29)30;1-16-14-19(28-2)7-6-17(16)8-13-36(33,34)31-11-9-23(10-12-31)22(32)29-21(30-23)18-4-3-5-20(15-18)35-24(25,26)27;3-1-2(4)5/h3-8,13-15H,9-12,16H2,1-2H3,(H,31,32,36);3-8,13-15,28H,9-12H2,1-2H3,(H,29,30,32);1H2/b2*13-8+;
InChIKeyVNWODIGYRKWSLX-INMZZCFLSA-N
MW1234.52 g/mol
LogP8.44
Rot. Bonds14

About 2-chloroacetyl chloride;2-chloro-N-methyl-N-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide;8-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-chloroacetyl chloride;2-chloro-N-methyl-N-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide;8-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 161350652) has the molecular formula C52H53Cl3F6N8O10S2 and a molecular weight of 1234.52 g/mol. Its IUPAC name is 2-chloroacetyl chloride;2-chloro-N-methyl-N-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide;8-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-chloroacetyl chloride;2-chloro-N-methyl-N-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide;8-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID161350652
Molecular FormulaC52H53Cl3F6N8O10S2
Molecular Weight1234.52 g/mol
Exact Mass1232.23
IUPAC Name2-chloroacetyl chloride;2-chloro-N-methyl-N-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide;8-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCNc1ccc(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(c2cccc(OC(F)(F)F)c2)NC3=O)c(C)c1.Cc1cc(N(C)C(=O)CCl)ccc1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O.O=C(Cl)CCl
InChIInChI=1S/C26H26ClF3N4O5S.C24H25F3N4O4S.C2H2Cl2O/c1-17-14-20(33(2)22(35)16-27)7-6-18(17)8-13-40(37,38)34-11-9-25(10-12-34)24(36)31-23(32-25)19-4-3-5-21(15-19)39-26(28,29)30;1-16-14-19(28-2)7-6-17(16)8-13-36(33,34)31-11-9-23(10-12-31)22(32)29-21(30-23)18-4-3-5-20(15-18)35-24(25,26)27;3-1-2(4)5/h3-8,13-15H,9-12,16H2,1-2H3,(H,31,32,36);3-8,13-15,28H,9-12H2,1-2H3,(H,29,30,32);1H2/b2*13-8+;
InChIKeyVNWODIGYRKWSLX-INMZZCFLSA-N
XLogP8.44
TPSA225.55 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001234.52
LogP ≤ 58.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-chloroacetyl chloride;2-chloro-N-methyl-N-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide;8-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloroacetyl chloride;2-chloro-N-methyl-N-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide;8-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-chloroacetyl chloride;2-chloro-N-methyl-N-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide;8-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 161350652) is 2-chloroacetyl chloride;2-chloro-N-methyl-N-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide;8-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-chloroacetyl chloride;2-chloro-N-methyl-N-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide;8-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-chloroacetyl chloride;2-chloro-N-methyl-N-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide;8-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CNc1ccc(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(c2cccc(OC(F)(F)F)c2)NC3=O)c(C)c1.Cc1cc(N(C)C(=O)CCl)ccc1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O.O=C(Cl)CCl.
What is the InChIKey of 2-chloroacetyl chloride;2-chloro-N-methyl-N-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide;8-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is VNWODIGYRKWSLX-INMZZCFLSA-N. The full InChI is InChI=1S/C26H26ClF3N4O5S.C24H25F3N4O4S.C2H2Cl2O/c1-17-14-20(33(2)22(35)16-27)7-6-18(17)8-13-40(37,38)34-11-9-25(10-12-34)24(36)31-23(32-25)19-4-3-5-21(15-19)39-26(28,29)30;1-16-14-19(28-2)7-6-17(16)8-13-36(33,34)31-11-9-23(10-12-31)22(32)29-21(30-23)18-4-3-5-20(15-18)35-24(25,26)27;3-1-2(4)5/h3-8,13-15H,9-12,16H2,1-2H3,(H,31,32,36);3-8,13-15,28H,9-12H2,1-2H3,(H,29,30,32);1H2/b2*13-8+;.
What are the key properties of 2-chloroacetyl chloride;2-chloro-N-methyl-N-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide;8-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-chloroacetyl chloride;2-chloro-N-methyl-N-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide;8-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 1234.52 g/mol, XLogP of 8.44, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetyl chloride;2-chloro-N-methyl-N-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]acetamide;8-[(E)-2-[2-methyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 161350652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).