8-(3-chlorophenyl)sulfonyl-2-piperidin-3-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-methoxyethyl carbonochloridate;2-methoxyethyl 3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid

C46H60Cl3F3N8O14S2 — CID 157235099

IUPAC8-(3-chlorophenyl)sulfonyl-2-piperidin-3-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-methoxyethyl carbonochloridate;2-methoxyethyl 3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOCCOC(=O)Cl.COCCOC(=O)N1CCCC(C2=NC3(CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)C(=O)N2)C1.O=C(O)C(F)(F)F.O=C1NC(C2CCCNC2)=NC12CCN(S(=O)(=O)c1cccc(Cl)c1)CC2
InChIInChI=1S/C22H29ClN4O6S.C18H23ClN4O3S.C4H7ClO3.C2HF3O2/c1-32-12-13-33-21(29)26-9-3-4-16(15-26)19-24-20(28)22(25-19)7-10-27(11-8-22)34(30,31)18-6-2-5-17(23)14-18;19-14-4-1-5-15(11-14)27(25,26)23-9-6-18(7-10-23)17(24)21-16(22-18)13-3-2-8-20-12-13;1-7-2-3-8-4(5)6;3-2(4,5)1(6)7/h2,5-6,14,16H,3-4,7-13,15H2,1H3,(H,24,25,28);1,4-5,11,13,20H,2-3,6-10,12H2,(H,21,22,24);2-3H2,1H3;(H,6,7)
InChIKeyJPBMCGIKBOBXEF-UHFFFAOYSA-N
MW1176.51 g/mol
LogP4.92
Rot. Bonds12

About 8-(3-chlorophenyl)sulfonyl-2-piperidin-3-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-methoxyethyl carbonochloridate;2-methoxyethyl 3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid

8-(3-chlorophenyl)sulfonyl-2-piperidin-3-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-methoxyethyl carbonochloridate;2-methoxyethyl 3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 157235099) has the molecular formula C46H60Cl3F3N8O14S2 and a molecular weight of 1176.51 g/mol. Its IUPAC name is 8-(3-chlorophenyl)sulfonyl-2-piperidin-3-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-methoxyethyl carbonochloridate;2-methoxyethyl 3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(3-chlorophenyl)sulfonyl-2-piperidin-3-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-methoxyethyl carbonochloridate;2-methoxyethyl 3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID157235099
Molecular FormulaC46H60Cl3F3N8O14S2
Molecular Weight1176.51 g/mol
Exact Mass1174.27
IUPAC Name8-(3-chlorophenyl)sulfonyl-2-piperidin-3-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-methoxyethyl carbonochloridate;2-methoxyethyl 3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOCCOC(=O)Cl.COCCOC(=O)N1CCCC(C2=NC3(CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)C(=O)N2)C1.O=C(O)C(F)(F)F.O=C1NC(C2CCCNC2)=NC12CCN(S(=O)(=O)c1cccc(Cl)c1)CC2
InChIInChI=1S/C22H29ClN4O6S.C18H23ClN4O3S.C4H7ClO3.C2HF3O2/c1-32-12-13-33-21(29)26-9-3-4-16(15-26)19-24-20(28)22(25-19)7-10-27(11-8-22)34(30,31)18-6-2-5-17(23)14-18;19-14-4-1-5-15(11-14)27(25,26)23-9-6-18(7-10-23)17(24)21-16(22-18)13-3-2-8-20-12-13;1-7-2-3-8-4(5)6;3-2(4,5)1(6)7/h2,5-6,14,16H,3-4,7-13,15H2,1H3,(H,24,25,28);1,4-5,11,13,20H,2-3,6-10,12H2,(H,21,22,24);2-3H2,1H3;(H,6,7)
InChIKeyJPBMCGIKBOBXEF-UHFFFAOYSA-N
XLogP4.92
TPSA281.31 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001176.51
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 8-(3-chlorophenyl)sulfonyl-2-piperidin-3-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-methoxyethyl carbonochloridate;2-methoxyethyl 3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

tert-butyl [3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidin-1-yl] carbonate
CID 90450558
5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-4-cyclopropyl-2-(2-methoxyethyl)-1,2,4-triazol-3-one
CID 121117736
3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]-N-methyl-N-phenylbenzamide
CID 66816718
(3R)-3-[4-(3-chlorophenyl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboxamide
CID 9086298
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyethylamino)ethanone
CID 119678902
(4aS,8aS)-7-(3-chlorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 134712055
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone
CID 47023322
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-propylsulfanylethanone
CID 55822268
1-[4-(3-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796550
3-[2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 22108936
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 55555673
N-(3-chlorophenyl)-5-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50816759

Frequently Asked Questions

What is the IUPAC name of 8-(3-chlorophenyl)sulfonyl-2-piperidin-3-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-methoxyethyl carbonochloridate;2-methoxyethyl 3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(3-chlorophenyl)sulfonyl-2-piperidin-3-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-methoxyethyl carbonochloridate;2-methoxyethyl 3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 157235099) is 8-(3-chlorophenyl)sulfonyl-2-piperidin-3-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-methoxyethyl carbonochloridate;2-methoxyethyl 3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(3-chlorophenyl)sulfonyl-2-piperidin-3-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-methoxyethyl carbonochloridate;2-methoxyethyl 3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(3-chlorophenyl)sulfonyl-2-piperidin-3-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-methoxyethyl carbonochloridate;2-methoxyethyl 3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid is COCCOC(=O)Cl.COCCOC(=O)N1CCCC(C2=NC3(CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)C(=O)N2)C1.O=C(O)C(F)(F)F.O=C1NC(C2CCCNC2)=NC12CCN(S(=O)(=O)c1cccc(Cl)c1)CC2.
What is the InChIKey of 8-(3-chlorophenyl)sulfonyl-2-piperidin-3-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-methoxyethyl carbonochloridate;2-methoxyethyl 3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is JPBMCGIKBOBXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O6S.C18H23ClN4O3S.C4H7ClO3.C2HF3O2/c1-32-12-13-33-21(29)26-9-3-4-16(15-26)19-24-20(28)22(25-19)7-10-27(11-8-22)34(30,31)18-6-2-5-17(23)14-18;19-14-4-1-5-15(11-14)27(25,26)23-9-6-18(7-10-23)17(24)21-16(22-18)13-3-2-8-20-12-13;1-7-2-3-8-4(5)6;3-2(4,5)1(6)7/h2,5-6,14,16H,3-4,7-13,15H2,1H3,(H,24,25,28);1,4-5,11,13,20H,2-3,6-10,12H2,(H,21,22,24);2-3H2,1H3;(H,6,7).
What are the key properties of 8-(3-chlorophenyl)sulfonyl-2-piperidin-3-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-methoxyethyl carbonochloridate;2-methoxyethyl 3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid?
8-(3-chlorophenyl)sulfonyl-2-piperidin-3-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-methoxyethyl carbonochloridate;2-methoxyethyl 3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 1176.51 g/mol, XLogP of 4.92, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chlorophenyl)sulfonyl-2-piperidin-3-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one;2-methoxyethyl carbonochloridate;2-methoxyethyl 3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157235099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).