N,N-dibenzyl-1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]methanesulfonamide

C27H35NO5S — CID 11799109

IUPACN,N-dibenzyl-1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]methanesulfonamide
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N(Cc1ccccc1)Cc1ccccc1)[C@]1(C2)OC[C@H](CO)O1
InChIInChI=1S/C27H35NO5S/c1-25(2)23-13-14-26(25,27(15-23)32-19-24(18-29)33-27)20-34(30,31)28(16-21-9-5-3-6-10-21)17-22-11-7-4-8-12-22/h3-12,23-24,29H,13-20H2,1-2H3/t23-,24-,26+,27+/m0/s1
InChIKeyROIKLZSJAKINOW-ADUOGZPQSA-N
MW485.65 g/mol
LogP3.95
Rot. Bonds8

About N,N-dibenzyl-1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]methanesulfonamide

N,N-dibenzyl-1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]methanesulfonamide (PubChem CID 11799109) has the molecular formula C27H35NO5S and a molecular weight of 485.65 g/mol. Its IUPAC name is N,N-dibenzyl-1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]methanesulfonamide.

Molecular Properties

Compound NameN,N-dibenzyl-1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]methanesulfonamide
PubChem CID11799109
Molecular FormulaC27H35NO5S
Molecular Weight485.65 g/mol
Exact Mass485.22
IUPAC NameN,N-dibenzyl-1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]methanesulfonamide
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N(Cc1ccccc1)Cc1ccccc1)[C@]1(C2)OC[C@H](CO)O1
InChIInChI=1S/C27H35NO5S/c1-25(2)23-13-14-26(25,27(15-23)32-19-24(18-29)33-27)20-34(30,31)28(16-21-9-5-3-6-10-21)17-22-11-7-4-8-12-22/h3-12,23-24,29H,13-20H2,1-2H3/t23-,24-,26+,27+/m0/s1
InChIKeyROIKLZSJAKINOW-ADUOGZPQSA-N
XLogP3.95
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N,N-dibenzyl-1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]methanesulfonamide with MolForge

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Related Compounds

N,N-dibenzyl-1-[(1S,2S,4S,6S,7S)-4-hydroxy-10,10-dimethyl-3-oxatricyclo[5.2.1.02,6]decan-1-yl]methanesulfonamide
CID 18654637
N,N-dibenzyl-1-[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 10070358
[(1'R,2R,4R,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl methanesulfonate
CID 10793041
[(1'R,2R,4S,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl-trimethylazanium;methanesulfonate
CID 10817686
[(1'R,2R,4S,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl-trimethylazanium
CID 10817687
[(1'R,2R,4S,4'S)-1'-(dibenzylsulfamoylmethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methyl methanesulfonate
CID 102017238

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]methanesulfonamide?
The IUPAC name of N,N-dibenzyl-1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]methanesulfonamide (CID 11799109) is N,N-dibenzyl-1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]methanesulfonamide.
What is the SMILES notation for N,N-dibenzyl-1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]methanesulfonamide?
The canonical SMILES for N,N-dibenzyl-1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]methanesulfonamide is CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N(Cc1ccccc1)Cc1ccccc1)[C@]1(C2)OC[C@H](CO)O1.
What is the InChIKey of N,N-dibenzyl-1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]methanesulfonamide?
The InChIKey is ROIKLZSJAKINOW-ADUOGZPQSA-N. The full InChI is InChI=1S/C27H35NO5S/c1-25(2)23-13-14-26(25,27(15-23)32-19-24(18-29)33-27)20-34(30,31)28(16-21-9-5-3-6-10-21)17-22-11-7-4-8-12-22/h3-12,23-24,29H,13-20H2,1-2H3/t23-,24-,26+,27+/m0/s1.
What are the key properties of N,N-dibenzyl-1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]methanesulfonamide?
N,N-dibenzyl-1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]methanesulfonamide has a molecular weight of 485.65 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-1-[(1'R,2R,4S,4'S)-4-(hydroxymethyl)-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]methanesulfonamide is sourced from PubChem (CID 11799109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).