1-[(1'S,2S,4'R,5S)-7',7'-dimethyl-4-oxo-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide

C24H35NO5S — CID 11762146

IUPAC1-[(1'S,2S,4'R,5S)-7',7'-dimethyl-4-oxo-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide
SMILESCC(C)N(C(C)C)S(=O)(=O)C[C@]12CC[C@H](C[C@]13OC(=O)[C@H](c1ccccc1)O3)C2(C)C
InChIInChI=1S/C24H35NO5S/c1-16(2)25(17(3)4)31(27,28)15-23-13-12-19(22(23,5)6)14-24(23)29-20(21(26)30-24)18-10-8-7-9-11-18/h7-11,16-17,19-20H,12-15H2,1-6H3/t19-,20+,23+,24+/m1/s1
InChIKeyKMAQYMBWCGZPDH-SHBJFUFKSA-N
MW449.61 g/mol
LogP4.27
Rot. Bonds6

About 1-[(1'S,2S,4'R,5S)-7',7'-dimethyl-4-oxo-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide

1-[(1'S,2S,4'R,5S)-7',7'-dimethyl-4-oxo-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide (PubChem CID 11762146) has the molecular formula C24H35NO5S and a molecular weight of 449.61 g/mol. Its IUPAC name is 1-[(1'S,2S,4'R,5S)-7',7'-dimethyl-4-oxo-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide.

Molecular Properties

Compound Name1-[(1'S,2S,4'R,5S)-7',7'-dimethyl-4-oxo-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide
PubChem CID11762146
Molecular FormulaC24H35NO5S
Molecular Weight449.61 g/mol
Exact Mass449.22
IUPAC Name1-[(1'S,2S,4'R,5S)-7',7'-dimethyl-4-oxo-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide
SMILESCC(C)N(C(C)C)S(=O)(=O)C[C@]12CC[C@H](C[C@]13OC(=O)[C@H](c1ccccc1)O3)C2(C)C
InChIInChI=1S/C24H35NO5S/c1-16(2)25(17(3)4)31(27,28)15-23-13-12-19(22(23,5)6)14-24(23)29-20(21(26)30-24)18-10-8-7-9-11-18/h7-11,16-17,19-20H,12-15H2,1-6H3/t19-,20+,23+,24+/m1/s1
InChIKeyKMAQYMBWCGZPDH-SHBJFUFKSA-N
XLogP4.27
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.61
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1'S,2S,4'R,5S)-7',7'-dimethyl-4-oxo-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide with MolForge

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Related Compounds

methyl (3S)-3-[(1'S,2S,4R,4'R)-1'-[di(propan-2-yl)sulfamoylmethyl]-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]-3-phenylpropanoate
CID 102017580
[1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (1R,5R,6R)-5-methyl-2-oxo-4-(4-phenylmethoxybutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carboxylate
CID 139255186
[1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (1S,5S,6S)-5-methyl-2-oxo-4-(4-phenylmethoxybutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carboxylate
CID 139255187
(5S)-1'-[(dipropylamino)peroxysulfanylmethyl]-5,7',7'-trimethyl-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one
CID 59103228
1'-[(Dipropylamino)peroxysulfanylmethyl]-7',7'-dimethyl-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one
CID 59103230
(5S)-1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethyl-5-phenyl-5-prop-2-enylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one
CID 59103234
(5R)-5-benzyl-1'-[(dipropylamino)peroxysulfanylmethyl]-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-one
CID 59103235
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenyl-2-propan-2-yloxyacetate
CID 10008541
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-methoxy-2-phenylacetate
CID 10053514
1-[(4S)-4-benzyl-7',7'-dimethyl-5-oxospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide
CID 10115719
1-[(5R)-7',7'-dimethyl-4-oxo-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide
CID 10182354
N,N-di(propan-2-yl)-1-[(4R)-4,7',7'-trimethyl-5-oxo-4-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]methanesulfonamide
CID 10226695

Frequently Asked Questions

What is the IUPAC name of 1-[(1'S,2S,4'R,5S)-7',7'-dimethyl-4-oxo-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide?
The IUPAC name of 1-[(1'S,2S,4'R,5S)-7',7'-dimethyl-4-oxo-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide (CID 11762146) is 1-[(1'S,2S,4'R,5S)-7',7'-dimethyl-4-oxo-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide.
What is the SMILES notation for 1-[(1'S,2S,4'R,5S)-7',7'-dimethyl-4-oxo-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide?
The canonical SMILES for 1-[(1'S,2S,4'R,5S)-7',7'-dimethyl-4-oxo-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide is CC(C)N(C(C)C)S(=O)(=O)C[C@]12CC[C@H](C[C@]13OC(=O)[C@H](c1ccccc1)O3)C2(C)C.
What is the InChIKey of 1-[(1'S,2S,4'R,5S)-7',7'-dimethyl-4-oxo-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide?
The InChIKey is KMAQYMBWCGZPDH-SHBJFUFKSA-N. The full InChI is InChI=1S/C24H35NO5S/c1-16(2)25(17(3)4)31(27,28)15-23-13-12-19(22(23,5)6)14-24(23)29-20(21(26)30-24)18-10-8-7-9-11-18/h7-11,16-17,19-20H,12-15H2,1-6H3/t19-,20+,23+,24+/m1/s1.
What are the key properties of 1-[(1'S,2S,4'R,5S)-7',7'-dimethyl-4-oxo-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide?
1-[(1'S,2S,4'R,5S)-7',7'-dimethyl-4-oxo-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide has a molecular weight of 449.61 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1'S,2S,4'R,5S)-7',7'-dimethyl-4-oxo-5-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]-N,N-di(propan-2-yl)methanesulfonamide is sourced from PubChem (CID 11762146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).