N-[(3-aminocyclobutyl)methyl]-4-fluoro-N,2,6-trimethylbenzenesulfonamide

C14H21FN2O2S — CID 107329458

IUPACN-[(3-aminocyclobutyl)methyl]-4-fluoro-N,2,6-trimethylbenzenesulfonamide
SMILESCc1cc(F)cc(C)c1S(=O)(=O)N(C)CC1CC(N)C1
InChIInChI=1S/C14H21FN2O2S/c1-9-4-12(15)5-10(2)14(9)20(18,19)17(3)8-11-6-13(16)7-11/h4-5,11,13H,6-8,16H2,1-3H3
InChIKeyXLMYTOFVMZGZFP-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.80
Rot. Bonds4

About N-[(3-aminocyclobutyl)methyl]-4-fluoro-N,2,6-trimethylbenzenesulfonamide

N-[(3-aminocyclobutyl)methyl]-4-fluoro-N,2,6-trimethylbenzenesulfonamide (PubChem CID 107329458) has the molecular formula C14H21FN2O2S and a molecular weight of 300.40 g/mol. Its IUPAC name is N-[(3-aminocyclobutyl)methyl]-4-fluoro-N,2,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-aminocyclobutyl)methyl]-4-fluoro-N,2,6-trimethylbenzenesulfonamide
PubChem CID107329458
Molecular FormulaC14H21FN2O2S
Molecular Weight300.40 g/mol
Exact Mass300.13
IUPAC NameN-[(3-aminocyclobutyl)methyl]-4-fluoro-N,2,6-trimethylbenzenesulfonamide
SMILESCc1cc(F)cc(C)c1S(=O)(=O)N(C)CC1CC(N)C1
InChIInChI=1S/C14H21FN2O2S/c1-9-4-12(15)5-10(2)14(9)20(18,19)17(3)8-11-6-13(16)7-11/h4-5,11,13H,6-8,16H2,1-3H3
InChIKeyXLMYTOFVMZGZFP-UHFFFAOYSA-N
XLogP1.80
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanethioamide
CID 107327646
3-amino-N-[(3-hydroxycyclobutyl)methyl]-N,2,5,6-tetramethylbenzenesulfonamide
CID 106505055
N-cycloheptyl-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107326759
3-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]-N'-hydroxypropanimidamide
CID 107328384
N-(5-chloropentyl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107329442
4-fluoro-N,2,6-trimethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 107326739
N,2,6-trimethyl-4-(methylamino)-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 107328951
N-(1-cyclopropylethyl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107326745
4-fluoro-N,2,6-trimethyl-N-(oxan-4-yl)benzenesulfonamide
CID 107326757
N-(2-aminoethyl)-N-(2,2-difluoroethyl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107493796
5-fluoro-N,2-dimethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 110875822
N-(cyclopropylmethyl)-4-fluoro-3-(hydroxymethyl)-N,5-dimethylbenzenesulfonamide
CID 81434987

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminocyclobutyl)methyl]-4-fluoro-N,2,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[(3-aminocyclobutyl)methyl]-4-fluoro-N,2,6-trimethylbenzenesulfonamide (CID 107329458) is N-[(3-aminocyclobutyl)methyl]-4-fluoro-N,2,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(3-aminocyclobutyl)methyl]-4-fluoro-N,2,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(3-aminocyclobutyl)methyl]-4-fluoro-N,2,6-trimethylbenzenesulfonamide is Cc1cc(F)cc(C)c1S(=O)(=O)N(C)CC1CC(N)C1.
What is the InChIKey of N-[(3-aminocyclobutyl)methyl]-4-fluoro-N,2,6-trimethylbenzenesulfonamide?
The InChIKey is XLMYTOFVMZGZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2S/c1-9-4-12(15)5-10(2)14(9)20(18,19)17(3)8-11-6-13(16)7-11/h4-5,11,13H,6-8,16H2,1-3H3.
What are the key properties of N-[(3-aminocyclobutyl)methyl]-4-fluoro-N,2,6-trimethylbenzenesulfonamide?
N-[(3-aminocyclobutyl)methyl]-4-fluoro-N,2,6-trimethylbenzenesulfonamide has a molecular weight of 300.40 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminocyclobutyl)methyl]-4-fluoro-N,2,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 107329458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).