N-[[4-(cyclobutylmethoxy)phenyl]methyl]-N-cyclopropyl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide

C25H35NO4S — CID 26356834

IUPACN-[[4-(cyclobutylmethoxy)phenyl]methyl]-N-cyclopropyl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(Cc1ccc(OCC3CCC3)cc1)C1CC1)C(=O)C2
InChIInChI=1S/C25H35NO4S/c1-24(2)20-12-13-25(24,23(27)14-20)17-31(28,29)26(21-8-9-21)15-18-6-10-22(11-7-18)30-16-19-4-3-5-19/h6-7,10-11,19-21H,3-5,8-9,12-17H2,1-2H3/t20-,25-/m1/s1
InChIKeyHEWWJXOHJCLBHO-CJFMBICVSA-N
MW445.63 g/mol
LogP4.56
Rot. Bonds9

About N-[[4-(cyclobutylmethoxy)phenyl]methyl]-N-cyclopropyl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide

N-[[4-(cyclobutylmethoxy)phenyl]methyl]-N-cyclopropyl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (PubChem CID 26356834) has the molecular formula C25H35NO4S and a molecular weight of 445.63 g/mol. Its IUPAC name is N-[[4-(cyclobutylmethoxy)phenyl]methyl]-N-cyclopropyl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-(cyclobutylmethoxy)phenyl]methyl]-N-cyclopropyl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
PubChem CID26356834
Molecular FormulaC25H35NO4S
Molecular Weight445.63 g/mol
Exact Mass445.23
IUPAC NameN-[[4-(cyclobutylmethoxy)phenyl]methyl]-N-cyclopropyl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(Cc1ccc(OCC3CCC3)cc1)C1CC1)C(=O)C2
InChIInChI=1S/C25H35NO4S/c1-24(2)20-12-13-25(24,23(27)14-20)17-31(28,29)26(21-8-9-21)15-18-6-10-22(11-7-18)30-16-19-4-3-5-19/h6-7,10-11,19-21H,3-5,8-9,12-17H2,1-2H3/t20-,25-/m1/s1
InChIKeyHEWWJXOHJCLBHO-CJFMBICVSA-N
XLogP4.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 4006128
2-[cyclopropyl-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5091198
CID 175872146
CID 175872146
1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-phenylmethanesulfonamide
CID 6546468
N-[[4-(cyclobutylmethoxy)phenyl]methyl]-N-cyclopropyl-5-fluoro-2-methylbenzenesulfonamide
CID 26347569
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N,N-dipropylmethanesulfonamide
CID 4628525
N-benzyl-N-but-3-enyl-1-[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 174305040
(4-nitrophenyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 22593402
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-N-methylmethanesulfonamide
CID 6553571
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-(2-methoxyethyl)-N-[(5-methylfuran-2-yl)methyl]methanesulfonamide
CID 4010573
1-[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide
CID 7222198
7,7-dimethyl-1-(phenoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 174371835

Frequently Asked Questions

What is the IUPAC name of N-[[4-(cyclobutylmethoxy)phenyl]methyl]-N-cyclopropyl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The IUPAC name of N-[[4-(cyclobutylmethoxy)phenyl]methyl]-N-cyclopropyl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide (CID 26356834) is N-[[4-(cyclobutylmethoxy)phenyl]methyl]-N-cyclopropyl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide.
What is the SMILES notation for N-[[4-(cyclobutylmethoxy)phenyl]methyl]-N-cyclopropyl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The canonical SMILES for N-[[4-(cyclobutylmethoxy)phenyl]methyl]-N-cyclopropyl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(Cc1ccc(OCC3CCC3)cc1)C1CC1)C(=O)C2.
What is the InChIKey of N-[[4-(cyclobutylmethoxy)phenyl]methyl]-N-cyclopropyl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
The InChIKey is HEWWJXOHJCLBHO-CJFMBICVSA-N. The full InChI is InChI=1S/C25H35NO4S/c1-24(2)20-12-13-25(24,23(27)14-20)17-31(28,29)26(21-8-9-21)15-18-6-10-22(11-7-18)30-16-19-4-3-5-19/h6-7,10-11,19-21H,3-5,8-9,12-17H2,1-2H3/t20-,25-/m1/s1.
What are the key properties of N-[[4-(cyclobutylmethoxy)phenyl]methyl]-N-cyclopropyl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide?
N-[[4-(cyclobutylmethoxy)phenyl]methyl]-N-cyclopropyl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide has a molecular weight of 445.63 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(cyclobutylmethoxy)phenyl]methyl]-N-cyclopropyl-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide is sourced from PubChem (CID 26356834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).