3-fluoro-N,4-dimethyl-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide

C15H22FNO3S — CID 71686950

IUPAC3-fluoro-N,4-dimethyl-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC2(C)CCOCC2)cc1F
InChIInChI=1S/C15H22FNO3S/c1-12-4-5-13(10-14(12)16)21(18,19)17(3)11-15(2)6-8-20-9-7-15/h4-5,10H,6-9,11H2,1-3H3
InChIKeyDIOQQTDGYNDKNH-UHFFFAOYSA-N
MW315.41 g/mol
LogP2.57
Rot. Bonds4

About 3-fluoro-N,4-dimethyl-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide

3-fluoro-N,4-dimethyl-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide (PubChem CID 71686950) has the molecular formula C15H22FNO3S and a molecular weight of 315.41 g/mol. Its IUPAC name is 3-fluoro-N,4-dimethyl-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N,4-dimethyl-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide
PubChem CID71686950
Molecular FormulaC15H22FNO3S
Molecular Weight315.41 g/mol
Exact Mass315.13
IUPAC Name3-fluoro-N,4-dimethyl-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC2(C)CCOCC2)cc1F
InChIInChI=1S/C15H22FNO3S/c1-12-4-5-13(10-14(12)16)21(18,19)17(3)11-15(2)6-8-20-9-7-15/h4-5,10H,6-9,11H2,1-3H3
InChIKeyDIOQQTDGYNDKNH-UHFFFAOYSA-N
XLogP2.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Toluene-4-sulfonyl)-[1,3]oxazinane
CID 959536
N-Methyl-N-[(oxan-4-YL)methyl]-4-(trifluoromethyl)benzene-1-sulfonamide
CID 91905233
N-Methyl-N-[(oxan-4-YL)methyl]-3-(trifluoromethyl)benzene-1-sulfonamide
CID 91905256
4-((2-Methoxyethoxy)methyl)-1-((4-(trifluoromethyl)phenyl)sulfonyl)piperidine
CID 49677834
4-Fluoro-N-methyl-N-[(oxan-4-YL)methyl]benzene-1-sulfonamide
CID 63713192
2-Fluoro-N-methyl-N-[(oxan-4-YL)methyl]benzene-1-sulfonamide
CID 63713361
N-Methyl-N-[(oxan-4-YL)methyl]benzenesulfonamide
CID 64417440
2,4-Difluoro-N-[(4-methyloxan-4-YL)methyl]benzene-1-sulfonamide
CID 71686922
4-Fluoro-3-methyl-N-[(4-methyloxan-4-YL)methyl]benzene-1-sulfonamide
CID 71686923
3,4-Difluoro-N-[(4-methyloxan-4-YL)methyl]benzene-1-sulfonamide
CID 71686926
3-Fluoro-N-methyl-N-[(4-methyloxan-4-YL)methyl]benzene-1-sulfonamide
CID 71686944
N-Methyl-N-[(4-methyloxan-4-YL)methyl]-3-(trifluoromethyl)benzene-1-sulfonamide
CID 71686945

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N,4-dimethyl-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N,4-dimethyl-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide (CID 71686950) is 3-fluoro-N,4-dimethyl-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N,4-dimethyl-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N,4-dimethyl-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)CC2(C)CCOCC2)cc1F.
What is the InChIKey of 3-fluoro-N,4-dimethyl-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide?
The InChIKey is DIOQQTDGYNDKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO3S/c1-12-4-5-13(10-14(12)16)21(18,19)17(3)11-15(2)6-8-20-9-7-15/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of 3-fluoro-N,4-dimethyl-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide?
3-fluoro-N,4-dimethyl-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide has a molecular weight of 315.41 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N,4-dimethyl-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 71686950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).