3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]-N-methyl-N-phenylbenzamide

C27H25ClN4O4S — CID 66816718

IUPAC3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]-N-methyl-N-phenylbenzamide
SMILESCN(C(=O)c1cccc(C2=NC3(CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)C(=O)N2)c1)c1ccccc1
InChIInChI=1S/C27H25ClN4O4S/c1-31(22-10-3-2-4-11-22)25(33)20-8-5-7-19(17-20)24-29-26(34)27(30-24)13-15-32(16-14-27)37(35,36)23-12-6-9-21(28)18-23/h2-12,17-18H,13-16H2,1H3,(H,29,30,34)
InChIKeySABNEODFHLXLJE-UHFFFAOYSA-N
MW537.04 g/mol
LogP3.72
Rot. Bonds5

About 3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]-N-methyl-N-phenylbenzamide

3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]-N-methyl-N-phenylbenzamide (PubChem CID 66816718) has the molecular formula C27H25ClN4O4S and a molecular weight of 537.04 g/mol. Its IUPAC name is 3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]-N-methyl-N-phenylbenzamide.

Molecular Properties

Compound Name3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]-N-methyl-N-phenylbenzamide
PubChem CID66816718
Molecular FormulaC27H25ClN4O4S
Molecular Weight537.04 g/mol
Exact Mass536.13
IUPAC Name3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]-N-methyl-N-phenylbenzamide
SMILESCN(C(=O)c1cccc(C2=NC3(CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)C(=O)N2)c1)c1ccccc1
InChIInChI=1S/C27H25ClN4O4S/c1-31(22-10-3-2-4-11-22)25(33)20-8-5-7-19(17-20)24-29-26(34)27(30-24)13-15-32(16-14-27)37(35,36)23-12-6-9-21(28)18-23/h2-12,17-18H,13-16H2,1H3,(H,29,30,34)
InChIKeySABNEODFHLXLJE-UHFFFAOYSA-N
XLogP3.72
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.04
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-phenylbenzamide
CID 50875377
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
8-(4-acetylphenyl)sulfonyl-3-(3-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53088051
3-fluoro-N,N-dimethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide
CID 66817557
N-phenyl-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 55362996
8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[3-(2-phenylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 89113842
2-(3-chlorophenyl)-8-[2-[4-[[(2S)-2,3-dihydroxypropyl]amino]-2-methylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66815885
N-[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55341503
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-N-(1-phenylethyl)acetamide
CID 46560526
N,N,3,5-tetramethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide
CID 66816446
3-[2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 22108936
1-(3-chlorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 23607548

Frequently Asked Questions

What is the IUPAC name of 3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]-N-methyl-N-phenylbenzamide?
The IUPAC name of 3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]-N-methyl-N-phenylbenzamide (CID 66816718) is 3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]-N-methyl-N-phenylbenzamide.
What is the SMILES notation for 3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]-N-methyl-N-phenylbenzamide?
The canonical SMILES for 3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]-N-methyl-N-phenylbenzamide is CN(C(=O)c1cccc(C2=NC3(CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)C(=O)N2)c1)c1ccccc1.
What is the InChIKey of 3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]-N-methyl-N-phenylbenzamide?
The InChIKey is SABNEODFHLXLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O4S/c1-31(22-10-3-2-4-11-22)25(33)20-8-5-7-19(17-20)24-29-26(34)27(30-24)13-15-32(16-14-27)37(35,36)23-12-6-9-21(28)18-23/h2-12,17-18H,13-16H2,1H3,(H,29,30,34).
What are the key properties of 3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]-N-methyl-N-phenylbenzamide?
3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]-N-methyl-N-phenylbenzamide has a molecular weight of 537.04 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(3-chlorophenyl)sulfonyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-2-yl]-N-methyl-N-phenylbenzamide is sourced from PubChem (CID 66816718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).