4-fluoro-3-(methylaminomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide

C14H21FN2O3S — CID 106063003

IUPAC4-fluoro-3-(methylaminomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NCC2CCOCC2)ccc1F
InChIInChI=1S/C14H21FN2O3S/c1-16-10-12-8-13(2-3-14(12)15)21(18,19)17-9-11-4-6-20-7-5-11/h2-3,8,11,16-17H,4-7,9-10H2,1H3
InChIKeyCORRJPNMUSZOBM-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.25
Rot. Bonds6

About 4-fluoro-3-(methylaminomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide

4-fluoro-3-(methylaminomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide (PubChem CID 106063003) has the molecular formula C14H21FN2O3S and a molecular weight of 316.40 g/mol. Its IUPAC name is 4-fluoro-3-(methylaminomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-(methylaminomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide
PubChem CID106063003
Molecular FormulaC14H21FN2O3S
Molecular Weight316.40 g/mol
Exact Mass316.13
IUPAC Name4-fluoro-3-(methylaminomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NCC2CCOCC2)ccc1F
InChIInChI=1S/C14H21FN2O3S/c1-16-10-12-8-13(2-3-14(12)15)21(18,19)17-9-11-4-6-20-7-5-11/h2-3,8,11,16-17H,4-7,9-10H2,1H3
InChIKeyCORRJPNMUSZOBM-UHFFFAOYSA-N
XLogP1.25
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-(methylaminomethyl)-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide
CID 106089946
2-fluoro-5-(methylaminomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 106062919
4-chloro-3-fluoro-5-(methylaminomethyl)-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 81450303
N-(cyclobutylmethyl)-3-[(cyclopropylamino)methyl]-4-fluorobenzenesulfonamide
CID 106024971
4-(oxan-4-ylmethylsulfamoyl)benzenesulfonyl fluoride
CID 114958320
3-amino-4-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63725059
4-methoxy-3-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 110736435
4-fluoro-N-(2-methoxypropyl)-3-(methylaminomethyl)benzenesulfonamide
CID 102701544
4-chloro-3-(methylaminomethyl)-N-(thian-4-ylmethyl)benzenesulfonamide
CID 106078532
N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106032493
N-(oxan-4-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 110736429
3-bromo-N-(cyclopropylmethyl)-4-fluorobenzenesulfonamide
CID 163393416

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(methylaminomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-3-(methylaminomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide (CID 106063003) is 4-fluoro-3-(methylaminomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-(methylaminomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-(methylaminomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide is CNCc1cc(S(=O)(=O)NCC2CCOCC2)ccc1F.
What is the InChIKey of 4-fluoro-3-(methylaminomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide?
The InChIKey is CORRJPNMUSZOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O3S/c1-16-10-12-8-13(2-3-14(12)15)21(18,19)17-9-11-4-6-20-7-5-11/h2-3,8,11,16-17H,4-7,9-10H2,1H3.
What are the key properties of 4-fluoro-3-(methylaminomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide?
4-fluoro-3-(methylaminomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide has a molecular weight of 316.40 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(methylaminomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106063003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).