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

C29H37F3N4O3S — CID 130201226

IUPAC4-[1-(cyclobutylmethyl)-8-(methylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N,N-dimethyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCNC1(c2ccccc2)CCC2(CC1)CN(c1ccc(S(=O)(=O)N(C)C)cc1C(F)(F)F)C(=O)N2CC1CCC1
InChIInChI=1S/C29H37F3N4O3S/c1-33-28(22-10-5-4-6-11-22)16-14-27(15-17-28)20-35(26(37)36(27)19-21-8-7-9-21)25-13-12-23(40(38,39)34(2)3)18-24(25)29(30,31)32/h4-6,10-13,18,21,33H,7-9,14-17,19-20H2,1-3H3
InChIKeyQQVLHTYSCFGOSX-UHFFFAOYSA-N
MW578.70 g/mol
LogP5.43
Rot. Bonds7

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

4-[1-(cyclobutylmethyl)-8-(methylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N,N-dimethyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 130201226) has the molecular formula C29H37F3N4O3S and a molecular weight of 578.70 g/mol. Its IUPAC name is 4-[1-(cyclobutylmethyl)-8-(methylamino)-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-(methylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N,N-dimethyl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID130201226
Molecular FormulaC29H37F3N4O3S
Molecular Weight578.70 g/mol
Exact Mass578.25
IUPAC Name4-[1-(cyclobutylmethyl)-8-(methylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N,N-dimethyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCNC1(c2ccccc2)CCC2(CC1)CN(c1ccc(S(=O)(=O)N(C)C)cc1C(F)(F)F)C(=O)N2CC1CCC1
InChIInChI=1S/C29H37F3N4O3S/c1-33-28(22-10-5-4-6-11-22)16-14-27(15-17-28)20-35(26(37)36(27)19-21-8-7-9-21)25-13-12-23(40(38,39)34(2)3)18-24(25)29(30,31)32/h4-6,10-13,18,21,33H,7-9,14-17,19-20H2,1-3H3
InChIKeyQQVLHTYSCFGOSX-UHFFFAOYSA-N
XLogP5.43
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(cyclobutylmethyl)-8-(methylamino)-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-(methylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N,N-dimethyl-3-(trifluoromethyl)benzenesulfonamide (CID 130201226) is 4-[1-(cyclobutylmethyl)-8-(methylamino)-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-(methylamino)-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-(methylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N,N-dimethyl-3-(trifluoromethyl)benzenesulfonamide is CNC1(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-(methylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N,N-dimethyl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is QQVLHTYSCFGOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N4O3S/c1-33-28(22-10-5-4-6-11-22)16-14-27(15-17-28)20-35(26(37)36(27)19-21-8-7-9-21)25-13-12-23(40(38,39)34(2)3)18-24(25)29(30,31)32/h4-6,10-13,18,21,33H,7-9,14-17,19-20H2,1-3H3.
What are the key properties of 4-[1-(cyclobutylmethyl)-8-(methylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N,N-dimethyl-3-(trifluoromethyl)benzenesulfonamide?
4-[1-(cyclobutylmethyl)-8-(methylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N,N-dimethyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 578.70 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(cyclobutylmethyl)-8-(methylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N,N-dimethyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 130201226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).