(1R,4S,5S)-4-tert-butyl-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-one

C18H25NO3S — CID 56933863

IUPAC(1R,4S,5S)-4-tert-butyl-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-one
SMILESCc1ccc(S(=O)(=O)N2C[C@]3(C)CC(=O)[C@@H]3[C@H]2C(C)(C)C)cc1
InChIInChI=1S/C18H25NO3S/c1-12-6-8-13(9-7-12)23(21,22)19-11-18(5)10-14(20)15(18)16(19)17(2,3)4/h6-9,15-16H,10-11H2,1-5H3/t15-,16+,18+/m1/s1
InChIKeyMUUVHJQJSQPJLF-RYRKJORJSA-N
MW335.47 g/mol
LogP3.01
Rot. Bonds2

About (1R,4S,5S)-4-tert-butyl-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-one

(1R,4S,5S)-4-tert-butyl-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-one (PubChem CID 56933863) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is (1R,4S,5S)-4-tert-butyl-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-one.

Molecular Properties

Compound Name(1R,4S,5S)-4-tert-butyl-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-one
PubChem CID56933863
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name(1R,4S,5S)-4-tert-butyl-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-one
SMILESCc1ccc(S(=O)(=O)N2C[C@]3(C)CC(=O)[C@@H]3[C@H]2C(C)(C)C)cc1
InChIInChI=1S/C18H25NO3S/c1-12-6-8-13(9-7-12)23(21,22)19-11-18(5)10-14(20)15(18)16(19)17(2,3)4/h6-9,15-16H,10-11H2,1-5H3/t15-,16+,18+/m1/s1
InChIKeyMUUVHJQJSQPJLF-RYRKJORJSA-N
XLogP3.01
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-iodopropan-2-yl)-1-(4-methylphenyl)sulfonylaziridine
CID 10690177
(1R,6S)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-5-one
CID 122233234
(2R)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
CID 11448470
3-tert-butyl-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)azetidin-2-one
CID 75529929
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
(2R)-2-tert-butyl-1,6,11-tris-(4-methylphenyl)sulfonyl-1,6,11-triazacyclopentadeca-3,8,13-triyne
CID 139100412
(2R,3R)-3-tert-butyl-N,N-dimethyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide
CID 102330847
1,4,6,9-tetrakis-(4-methylphenyl)sulfonyl-1,4,6,9-tetraza-5-silaspiro[4.4]nonane
CID 100926262
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
N-hydroxy-5,5-dimethyl-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane-2-carboxamide
CID 59079719
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
(4S)-4-hydroxy-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-one
CID 101404102

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-4-tert-butyl-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-one?
The IUPAC name of (1R,4S,5S)-4-tert-butyl-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-one (CID 56933863) is (1R,4S,5S)-4-tert-butyl-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-one.
What is the SMILES notation for (1R,4S,5S)-4-tert-butyl-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-one?
The canonical SMILES for (1R,4S,5S)-4-tert-butyl-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-one is Cc1ccc(S(=O)(=O)N2C[C@]3(C)CC(=O)[C@@H]3[C@H]2C(C)(C)C)cc1.
What is the InChIKey of (1R,4S,5S)-4-tert-butyl-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-one?
The InChIKey is MUUVHJQJSQPJLF-RYRKJORJSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-12-6-8-13(9-7-12)23(21,22)19-11-18(5)10-14(20)15(18)16(19)17(2,3)4/h6-9,15-16H,10-11H2,1-5H3/t15-,16+,18+/m1/s1.
What are the key properties of (1R,4S,5S)-4-tert-butyl-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-one?
(1R,4S,5S)-4-tert-butyl-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-one has a molecular weight of 335.47 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-4-tert-butyl-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-one is sourced from PubChem (CID 56933863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).