N-benzyl-1-(2-hydroxy-7,7-dimethyl-2-phenyl-1-bicyclo[2.2.1]heptanyl)methanesulfonamide

C23H29NO3S — CID 74033664

IUPACN-benzyl-1-(2-hydroxy-7,7-dimethyl-2-phenyl-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
SMILESCC1(C)C2CCC1(CS(=O)(=O)NCc1ccccc1)C(O)(c1ccccc1)C2
InChIInChI=1S/C23H29NO3S/c1-21(2)20-13-14-22(21,23(25,15-20)19-11-7-4-8-12-19)17-28(26,27)24-16-18-9-5-3-6-10-18/h3-12,20,24-25H,13-17H2,1-2H3
InChIKeyKVODDCHANRBQDL-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.82
Rot. Bonds6

About N-benzyl-1-(2-hydroxy-7,7-dimethyl-2-phenyl-1-bicyclo[2.2.1]heptanyl)methanesulfonamide

N-benzyl-1-(2-hydroxy-7,7-dimethyl-2-phenyl-1-bicyclo[2.2.1]heptanyl)methanesulfonamide (PubChem CID 74033664) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is N-benzyl-1-(2-hydroxy-7,7-dimethyl-2-phenyl-1-bicyclo[2.2.1]heptanyl)methanesulfonamide.

Molecular Properties

Compound NameN-benzyl-1-(2-hydroxy-7,7-dimethyl-2-phenyl-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
PubChem CID74033664
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC NameN-benzyl-1-(2-hydroxy-7,7-dimethyl-2-phenyl-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
SMILESCC1(C)C2CCC1(CS(=O)(=O)NCc1ccccc1)C(O)(c1ccccc1)C2
InChIInChI=1S/C23H29NO3S/c1-21(2)20-13-14-22(21,23(25,15-20)19-11-7-4-8-12-19)17-28(26,27)24-16-18-9-5-3-6-10-18/h3-12,20,24-25H,13-17H2,1-2H3
InChIKeyKVODDCHANRBQDL-UHFFFAOYSA-N
XLogP3.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S,4R)-1,7,7-trimethyl-2-phenylbicyclo[2.2.1]heptan-2-ol
CID 10721413
(1S)-7,7-dimethyl-2-phenyl-1-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 22842485
1-[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[[4-[[[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]phenyl]methyl]methanesulfonamide
CID 101248125
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide
CID 7222198
N,N-di(propan-2-yl)-1-[(1'S,2S,4S,4'R)-4,7',7'-trimethyl-5-oxo-4-phenylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-1'-yl]methanesulfonamide
CID 101054650
1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]methanesulfonamide
CID 100834467
4-[[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]benzenesulfonamide
CID 53318913
1-phenyl-N-(pyridin-4-ylmethyl)methanesulfonamide
CID 669282
benzylsulfamic acid;ethane
CID 154691965
4-[(benzylamino)methyl]-1-methylcyclohexane-1-carboxylic acid
CID 90015837
1-[(1R,2S,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-(naphthalen-1-ylmethyl)methanesulfonamide
CID 11291762
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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(2-hydroxy-7,7-dimethyl-2-phenyl-1-bicyclo[2.2.1]heptanyl)methanesulfonamide?
The IUPAC name of N-benzyl-1-(2-hydroxy-7,7-dimethyl-2-phenyl-1-bicyclo[2.2.1]heptanyl)methanesulfonamide (CID 74033664) is N-benzyl-1-(2-hydroxy-7,7-dimethyl-2-phenyl-1-bicyclo[2.2.1]heptanyl)methanesulfonamide.
What is the SMILES notation for N-benzyl-1-(2-hydroxy-7,7-dimethyl-2-phenyl-1-bicyclo[2.2.1]heptanyl)methanesulfonamide?
The canonical SMILES for N-benzyl-1-(2-hydroxy-7,7-dimethyl-2-phenyl-1-bicyclo[2.2.1]heptanyl)methanesulfonamide is CC1(C)C2CCC1(CS(=O)(=O)NCc1ccccc1)C(O)(c1ccccc1)C2.
What is the InChIKey of N-benzyl-1-(2-hydroxy-7,7-dimethyl-2-phenyl-1-bicyclo[2.2.1]heptanyl)methanesulfonamide?
The InChIKey is KVODDCHANRBQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-21(2)20-13-14-22(21,23(25,15-20)19-11-7-4-8-12-19)17-28(26,27)24-16-18-9-5-3-6-10-18/h3-12,20,24-25H,13-17H2,1-2H3.
What are the key properties of N-benzyl-1-(2-hydroxy-7,7-dimethyl-2-phenyl-1-bicyclo[2.2.1]heptanyl)methanesulfonamide?
N-benzyl-1-(2-hydroxy-7,7-dimethyl-2-phenyl-1-bicyclo[2.2.1]heptanyl)methanesulfonamide has a molecular weight of 399.56 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(2-hydroxy-7,7-dimethyl-2-phenyl-1-bicyclo[2.2.1]heptanyl)methanesulfonamide is sourced from PubChem (CID 74033664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).