4-[2-[[1-(3,4-dimethylphenyl)cyclobutyl]methylamino]-2-oxoethyl]benzenesulfonyl fluoride

C21H24FNO3S — CID 138007121

IUPAC4-[2-[[1-(3,4-dimethylphenyl)cyclobutyl]methylamino]-2-oxoethyl]benzenesulfonyl fluoride
SMILESCc1ccc(C2(CNC(=O)Cc3ccc(S(=O)(=O)F)cc3)CCC2)cc1C
InChIInChI=1S/C21H24FNO3S/c1-15-4-7-18(12-16(15)2)21(10-3-11-21)14-23-20(24)13-17-5-8-19(9-6-17)27(22,25)26/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,23,24)
InChIKeyHCLONTNIVGIQFI-UHFFFAOYSA-N
MW389.49 g/mol
LogP3.74
Rot. Bonds6

About 4-[2-[[1-(3,4-dimethylphenyl)cyclobutyl]methylamino]-2-oxoethyl]benzenesulfonyl fluoride

4-[2-[[1-(3,4-dimethylphenyl)cyclobutyl]methylamino]-2-oxoethyl]benzenesulfonyl fluoride (PubChem CID 138007121) has the molecular formula C21H24FNO3S and a molecular weight of 389.49 g/mol. Its IUPAC name is 4-[2-[[1-(3,4-dimethylphenyl)cyclobutyl]methylamino]-2-oxoethyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[2-[[1-(3,4-dimethylphenyl)cyclobutyl]methylamino]-2-oxoethyl]benzenesulfonyl fluoride
PubChem CID138007121
Molecular FormulaC21H24FNO3S
Molecular Weight389.49 g/mol
Exact Mass389.15
IUPAC Name4-[2-[[1-(3,4-dimethylphenyl)cyclobutyl]methylamino]-2-oxoethyl]benzenesulfonyl fluoride
SMILESCc1ccc(C2(CNC(=O)Cc3ccc(S(=O)(=O)F)cc3)CCC2)cc1C
InChIInChI=1S/C21H24FNO3S/c1-15-4-7-18(12-16(15)2)21(10-3-11-21)14-23-20(24)13-17-5-8-19(9-6-17)27(22,25)26/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,23,24)
InChIKeyHCLONTNIVGIQFI-UHFFFAOYSA-N
XLogP3.74
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-2-(4-methoxyphenyl)acetamide
CID 1149690
2-(4-aminophenyl)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]acetamide;hydrochloride
CID 119744805
N-[[1-(4-chlorophenyl)cyclobutyl]methyl]-2-(4-methoxyphenyl)acetamide
CID 110440126
N-[[1-(4-fluorophenyl)cyclobutyl]methyl]-5-(2-methoxyethylsulfamoyl)-2-methylbenzamide
CID 60615489
2-chloro-N-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]acetamide
CID 13279949
1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-[[1-(3,4-dimethylphenyl)cyclobutyl]methyl]urea
CID 139010914
N-[[1-(4-methoxyphenyl)cyclopropyl]methyl]-2-(4-methylphenyl)acetamide
CID 113090752
N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-(4-nitrophenyl)acetamide
CID 60578104
N-[[1-(3,4-dimethylphenyl)cyclohexyl]methyl]propan-2-amine
CID 63511609
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-(6-methyl-3-pyridinyl)acetamide
CID 47050546
2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[(1-phenylcyclobutyl)methyl]acetamide
CID 46700398
N-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-[2-(methanesulfonamido)phenyl]acetamide
CID 86935171

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(3,4-dimethylphenyl)cyclobutyl]methylamino]-2-oxoethyl]benzenesulfonyl fluoride?
The IUPAC name of 4-[2-[[1-(3,4-dimethylphenyl)cyclobutyl]methylamino]-2-oxoethyl]benzenesulfonyl fluoride (CID 138007121) is 4-[2-[[1-(3,4-dimethylphenyl)cyclobutyl]methylamino]-2-oxoethyl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[2-[[1-(3,4-dimethylphenyl)cyclobutyl]methylamino]-2-oxoethyl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[2-[[1-(3,4-dimethylphenyl)cyclobutyl]methylamino]-2-oxoethyl]benzenesulfonyl fluoride is Cc1ccc(C2(CNC(=O)Cc3ccc(S(=O)(=O)F)cc3)CCC2)cc1C.
What is the InChIKey of 4-[2-[[1-(3,4-dimethylphenyl)cyclobutyl]methylamino]-2-oxoethyl]benzenesulfonyl fluoride?
The InChIKey is HCLONTNIVGIQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO3S/c1-15-4-7-18(12-16(15)2)21(10-3-11-21)14-23-20(24)13-17-5-8-19(9-6-17)27(22,25)26/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,23,24).
What are the key properties of 4-[2-[[1-(3,4-dimethylphenyl)cyclobutyl]methylamino]-2-oxoethyl]benzenesulfonyl fluoride?
4-[2-[[1-(3,4-dimethylphenyl)cyclobutyl]methylamino]-2-oxoethyl]benzenesulfonyl fluoride has a molecular weight of 389.49 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-(3,4-dimethylphenyl)cyclobutyl]methylamino]-2-oxoethyl]benzenesulfonyl fluoride is sourced from PubChem (CID 138007121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).