N-[4-(aminomethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide

C14H21FN2O3S — CID 106297787

IUPACN-[4-(aminomethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide
SMILESCc1cc(F)cc(C)c1S(=O)(=O)NC1(CN)CCOCC1
InChIInChI=1S/C14H21FN2O3S/c1-10-7-12(15)8-11(2)13(10)21(18,19)17-14(9-16)3-5-20-6-4-14/h7-8,17H,3-6,9,16H2,1-2H3
InChIKeyUTOWSIKEEBHZAR-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.23
Rot. Bonds4

About N-[4-(aminomethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide

N-[4-(aminomethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide (PubChem CID 106297787) has the molecular formula C14H21FN2O3S and a molecular weight of 316.40 g/mol. Its IUPAC name is N-[4-(aminomethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide
PubChem CID106297787
Molecular FormulaC14H21FN2O3S
Molecular Weight316.40 g/mol
Exact Mass316.13
IUPAC NameN-[4-(aminomethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide
SMILESCc1cc(F)cc(C)c1S(=O)(=O)NC1(CN)CCOCC1
InChIInChI=1S/C14H21FN2O3S/c1-10-7-12(15)8-11(2)13(10)21(18,19)17-14(9-16)3-5-20-6-4-14/h7-8,17H,3-6,9,16H2,1-2H3
InChIKeyUTOWSIKEEBHZAR-UHFFFAOYSA-N
XLogP1.23
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-N-[trans-4-methoxytetrahydro-2H-pyran-3-yl]-2-methylbenzenesulfonamide
CID 91797879
4-Fluoro-3-methyl-N-[(oxan-4-YL)methyl]benzene-1-sulfonamide
CID 110736432
2,4-dimethyl-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide
CID 110875704
5-fluoro-2-methyl-N-(3-propoxypropyl)benzenesulfonamide
CID 3839977
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-4-yl)benzenesulfonamide
CID 60843970
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-3-yl)benzenesulfonamide
CID 63362358
2-(aminomethyl)-3-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 64130149
2-(aminomethyl)-3-fluoro-N-(oxan-4-yl)benzenesulfonamide
CID 64132439
N-(2-amino-4-ethoxycyclobutyl)-5-fluoro-2-methylbenzenesulfonamide
CID 66194929
N-(2-amino-4-ethoxycyclobutyl)-4-fluoro-2-methylbenzenesulfonamide
CID 66194932
N-[(4-Methyloxan-4-YL)methyl]-2-(trifluoromethyl)benzene-1-sulfonamide
CID 91905188
N-(tetrahydro-2H-pyran-4-ylmethyl)-2-(trifluoromethyl)-1-benzenesulfonamide
CID 91914801

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide?
The IUPAC name of N-[4-(aminomethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide (CID 106297787) is N-[4-(aminomethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-(aminomethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide?
The canonical SMILES for N-[4-(aminomethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide is Cc1cc(F)cc(C)c1S(=O)(=O)NC1(CN)CCOCC1.
What is the InChIKey of N-[4-(aminomethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide?
The InChIKey is UTOWSIKEEBHZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O3S/c1-10-7-12(15)8-11(2)13(10)21(18,19)17-14(9-16)3-5-20-6-4-14/h7-8,17H,3-6,9,16H2,1-2H3.
What are the key properties of N-[4-(aminomethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide?
N-[4-(aminomethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide has a molecular weight of 316.40 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)oxan-4-yl]-4-fluoro-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 106297787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).