4,4-dimethyl-1-(4-methylphenyl)sulfonyl-3-non-1-ynylazetidin-2-one

C21H29NO3S — CID 15232552

IUPAC4,4-dimethyl-1-(4-methylphenyl)sulfonyl-3-non-1-ynylazetidin-2-one
SMILESCCCCCCCC#CC1C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1(C)C
InChIInChI=1S/C21H29NO3S/c1-5-6-7-8-9-10-11-12-19-20(23)22(21(19,3)4)26(24,25)18-15-13-17(2)14-16-18/h13-16,19H,5-10H2,1-4H3
InChIKeySWDQDUXBIPPXRJ-UHFFFAOYSA-N
MW375.53 g/mol
LogP4.28
Rot. Bonds7

About 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-3-non-1-ynylazetidin-2-one

4,4-dimethyl-1-(4-methylphenyl)sulfonyl-3-non-1-ynylazetidin-2-one (PubChem CID 15232552) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-3-non-1-ynylazetidin-2-one.

Molecular Properties

Compound Name4,4-dimethyl-1-(4-methylphenyl)sulfonyl-3-non-1-ynylazetidin-2-one
PubChem CID15232552
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC Name4,4-dimethyl-1-(4-methylphenyl)sulfonyl-3-non-1-ynylazetidin-2-one
SMILESCCCCCCCC#CC1C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1(C)C
InChIInChI=1S/C21H29NO3S/c1-5-6-7-8-9-10-11-12-19-20(23)22(21(19,3)4)26(24,25)18-15-13-17(2)14-16-18/h13-16,19H,5-10H2,1-4H3
InChIKeySWDQDUXBIPPXRJ-UHFFFAOYSA-N
XLogP4.28
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-N-[(S)-(4-methylphenyl)sulfinyl]propanamide
CID 11000027
4-Methyl-1-(4-methylphenyl)sulfonylazetidin-2-one
CID 14069520
(3R,4R)-3-ethyl-4-(fluoromethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one
CID 22844473
(3S,4S)-4-ethyl-3-methyl-1-(4-methylphenyl)sulfonylazetidin-2-one
CID 134940121
(1S,4R)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 135042515
3-Isopropyl-1-(p-tolylsulfonyl)-4-(trifluoromethyl)azetidin-2-one
CID 75530187
(3S,4R)-1-(4-methylphenyl)sulfonyl-3-propan-2-yl-4-(trifluoromethyl)azetidin-2-one
CID 97541086
(3R,4S)-1-(4-methylphenyl)sulfonyl-3-propan-2-yl-4-(trifluoromethyl)azetidin-2-one
CID 97541087
(3S,4S)-3-ethyl-4-(fluoromethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one
CID 131847722
4,4-Dimethyl-1-(4-methylphenyl)sulfonyl-3-oct-1-ynylazetidin-2-one
CID 10861350
N-tert-butyl-N-(4-methylphenyl)sulfonylpropanamide
CID 18325693
(3R,4S)-3-ethyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylethenyl)azetidin-2-one
CID 18642575

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-3-non-1-ynylazetidin-2-one?
The IUPAC name of 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-3-non-1-ynylazetidin-2-one (CID 15232552) is 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-3-non-1-ynylazetidin-2-one.
What is the SMILES notation for 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-3-non-1-ynylazetidin-2-one?
The canonical SMILES for 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-3-non-1-ynylazetidin-2-one is CCCCCCCC#CC1C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1(C)C.
What is the InChIKey of 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-3-non-1-ynylazetidin-2-one?
The InChIKey is SWDQDUXBIPPXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-5-6-7-8-9-10-11-12-19-20(23)22(21(19,3)4)26(24,25)18-15-13-17(2)14-16-18/h13-16,19H,5-10H2,1-4H3.
What are the key properties of 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-3-non-1-ynylazetidin-2-one?
4,4-dimethyl-1-(4-methylphenyl)sulfonyl-3-non-1-ynylazetidin-2-one has a molecular weight of 375.53 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(4-methylphenyl)sulfonyl-3-non-1-ynylazetidin-2-one is sourced from PubChem (CID 15232552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).