N,N-dibenzyl-1-[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide

C24H31NO3S — CID 10070358

IUPACN,N-dibenzyl-1-[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(Cc1ccccc1)Cc1ccccc1)C(O)C2
InChIInChI=1S/C24H31NO3S/c1-23(2)21-13-14-24(23,22(26)15-21)18-29(27,28)25(16-19-9-5-3-6-10-19)17-20-11-7-4-8-12-20/h3-12,21-22,26H,13-18H2,1-2H3/t21-,22?,24-/m1/s1
InChIKeyKHTHHRFEIKSTKF-VUSXNOBASA-N
MW413.58 g/mol
LogP4.21
Rot. Bonds7

About N,N-dibenzyl-1-[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide

N,N-dibenzyl-1-[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (PubChem CID 10070358) has the molecular formula C24H31NO3S and a molecular weight of 413.58 g/mol. Its IUPAC name is N,N-dibenzyl-1-[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide.

Molecular Properties

Compound NameN,N-dibenzyl-1-[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
PubChem CID10070358
Molecular FormulaC24H31NO3S
Molecular Weight413.58 g/mol
Exact Mass413.20
IUPAC NameN,N-dibenzyl-1-[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(Cc1ccccc1)Cc1ccccc1)C(O)C2
InChIInChI=1S/C24H31NO3S/c1-23(2)21-13-14-24(23,22(26)15-21)18-29(27,28)25(16-19-9-5-3-6-10-19)17-20-11-7-4-8-12-20/h3-12,21-22,26H,13-18H2,1-2H3/t21-,22?,24-/m1/s1
InChIKeyKHTHHRFEIKSTKF-VUSXNOBASA-N
XLogP4.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.58
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R,4R)-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 10046632
(1S,2S)-7,7-dimethyl-1-(spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 44350917
(1S,2S,3R)-3,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 44350978
(1S,2R,3S)-3,7,7-trimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 44350979
(1S,2R)-7,7-dimethyl-1-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 44350982
(1S,2R)-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 44351034
(1S,2R)-1-[(5-fluorospiro[indene-1,4'-piperidine]-1'-yl)sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 44351092
(1S,2R)-1-[(6-fluorospiro[indene-1,4'-piperidine]-1'-yl)sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 44351219
(1S,2S,4R)-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 10386343
(1S,2R)-7,7-dimethyl-1-(spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 44350916
(1S,2S)-7,7-dimethyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 44350954
(1S,2S)-1-[(6-fluorospiro[indene-1,4'-piperidine]-1'-yl)sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 44351053

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-1-[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The IUPAC name of N,N-dibenzyl-1-[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (CID 10070358) is N,N-dibenzyl-1-[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide.
What is the SMILES notation for N,N-dibenzyl-1-[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The canonical SMILES for N,N-dibenzyl-1-[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(Cc1ccccc1)Cc1ccccc1)C(O)C2.
What is the InChIKey of N,N-dibenzyl-1-[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The InChIKey is KHTHHRFEIKSTKF-VUSXNOBASA-N. The full InChI is InChI=1S/C24H31NO3S/c1-23(2)21-13-14-24(23,22(26)15-21)18-29(27,28)25(16-19-9-5-3-6-10-19)17-20-11-7-4-8-12-20/h3-12,21-22,26H,13-18H2,1-2H3/t21-,22?,24-/m1/s1.
What are the key properties of N,N-dibenzyl-1-[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
N,N-dibenzyl-1-[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide has a molecular weight of 413.58 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-1-[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide is sourced from PubChem (CID 10070358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).