4-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N,N-dimethyl-3-(trifluoromethyl)benzenesulfonamide

C30H39F3N4O3S — CID 130201429

IUPAC4-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N,N-dimethyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1ccc(S(=O)(=O)N(C)C)cc1C(F)(F)F)C(=O)N2CC1CCC1
InChIInChI=1S/C30H39F3N4O3S/c1-34(2)29(23-11-6-5-7-12-23)17-15-28(16-18-29)21-36(27(38)37(28)20-22-9-8-10-22)26-14-13-24(41(39,40)35(3)4)19-25(26)30(31,32)33/h5-7,11-14,19,22H,8-10,15-18,20-21H2,1-4H3
InChIKeyYVJSQMUNXQNPTO-UHFFFAOYSA-N
MW592.73 g/mol
LogP5.77
Rot. Bonds7

About 4-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N,N-dimethyl-3-(trifluoromethyl)benzenesulfonamide

4-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N,N-dimethyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 130201429) has the molecular formula C30H39F3N4O3S and a molecular weight of 592.73 g/mol. Its IUPAC name is 4-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N,N-dimethyl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N,N-dimethyl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID130201429
Molecular FormulaC30H39F3N4O3S
Molecular Weight592.73 g/mol
Exact Mass592.27
IUPAC Name4-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N,N-dimethyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1ccc(S(=O)(=O)N(C)C)cc1C(F)(F)F)C(=O)N2CC1CCC1
InChIInChI=1S/C30H39F3N4O3S/c1-34(2)29(23-11-6-5-7-12-23)17-15-28(16-18-29)21-36(27(38)37(28)20-22-9-8-10-22)26-14-13-24(41(39,40)35(3)4)19-25(26)30(31,32)33/h5-7,11-14,19,22H,8-10,15-18,20-21H2,1-4H3
InChIKeyYVJSQMUNXQNPTO-UHFFFAOYSA-N
XLogP5.77
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.73
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N,N-dimethyl-3-(trifluoromethyl)benzenesulfonamide with MolForge

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Related Compounds

N-(4-cyclohexylphenyl)-4-(2-oxoimidazolidin-1-yl)benzenesulfonamide
CID 53372870
US10807988, Example SC_3032
CID 130201226
US10807988, Example SC_3084
CID 130201238
US10807988, Example SC_3107
CID 130201319
US10807988, Example SC_3031
CID 130201387
US10807988, Example SC_3008
CID 130200966
N-methyl-N-(2-methyl-1-phenylpropan-2-yl)-5-(phenylsulfamoyl)-2,3-dihydro-1H-indole-1-carboxamide
CID 44298281
US10807988, Example SC_3092
CID 130201530
US10807988, Example SC_3030
CID 153293103
4-methyl-4-phenyl-1-[[1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-6-yl]sulfonyl]imidazolidin-2-one
CID 53377124
1-Butyl-3-methyl-1-[(2'-sulfamoylbiphenyl-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 19024424
1-butyl-1-[[2'-(N-t-butylsulfamoyl)biphenyl-4-yl]methyl]-3-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 19024460

Frequently Asked Questions

What is the IUPAC name of 4-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N,N-dimethyl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N,N-dimethyl-3-(trifluoromethyl)benzenesulfonamide (CID 130201429) is 4-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N,N-dimethyl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N,N-dimethyl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N,N-dimethyl-3-(trifluoromethyl)benzenesulfonamide is CN(C)C1(c2ccccc2)CCC2(CC1)CN(c1ccc(S(=O)(=O)N(C)C)cc1C(F)(F)F)C(=O)N2CC1CCC1.
What is the InChIKey of 4-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N,N-dimethyl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is YVJSQMUNXQNPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N4O3S/c1-34(2)29(23-11-6-5-7-12-23)17-15-28(16-18-29)21-36(27(38)37(28)20-22-9-8-10-22)26-14-13-24(41(39,40)35(3)4)19-25(26)30(31,32)33/h5-7,11-14,19,22H,8-10,15-18,20-21H2,1-4H3.
What are the key properties of 4-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N,N-dimethyl-3-(trifluoromethyl)benzenesulfonamide?
4-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N,N-dimethyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 592.73 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N,N-dimethyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 130201429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).