N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-fluorobenzenesulfonamide

C16H19FN2O2S — CID 91650300

IUPACN-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-fluorobenzenesulfonamide
SMILESCc1ccc(CN(C)C)cc1NS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C16H19FN2O2S/c1-12-7-8-13(11-19(2)3)9-16(12)18-22(20,21)15-6-4-5-14(17)10-15/h4-10,18H,11H2,1-3H3
InChIKeyBMVRLTKHCVQZJO-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.00
Rot. Bonds5

About N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-fluorobenzenesulfonamide

N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-fluorobenzenesulfonamide (PubChem CID 91650300) has the molecular formula C16H19FN2O2S and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-fluorobenzenesulfonamide
PubChem CID91650300
Molecular FormulaC16H19FN2O2S
Molecular Weight322.41 g/mol
Exact Mass322.12
IUPAC NameN-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-fluorobenzenesulfonamide
SMILESCc1ccc(CN(C)C)cc1NS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C16H19FN2O2S/c1-12-7-8-13(11-19(2)3)9-16(12)18-22(20,21)15-6-4-5-14(17)10-15/h4-10,18H,11H2,1-3H3
InChIKeyBMVRLTKHCVQZJO-UHFFFAOYSA-N
XLogP3.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-fluorobenzenesulfonamide
CID 91650299
N-[5-[(dimethylamino)methyl]-2-methylphenyl]-1-benzofuran-2-sulfonamide
CID 86803128
3-[(5-fluoro-2-methylphenyl)sulfamoyl]-N,N-dimethylbenzamide
CID 87026306
N-(2,5-difluorophenyl)-3-fluorobenzenesulfonamide
CID 8500597
N-(2,5-dimethylphenyl)-3-methylbenzenesulfonamide
CID 47104321
3-fluoro-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzenesulfonamide
CID 3391096
N-(3-amino-4-methylphenyl)-3-fluorobenzenesulfonamide
CID 24708334
3-fluoro-N-(2-hydroxy-5-methylphenyl)benzenesulfonamide
CID 54937318
3-fluoro-N-[2-[(3-fluorophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 30170522
N-[4-(bromomethyl)phenyl]-3-fluorobenzenesulfonamide
CID 114296663
3,4-dichloro-N-(5-fluoro-2-methylphenyl)benzenesulfonamide
CID 8501117
3-N-(4-fluoro-2-methylphenyl)-1-N-methylbenzene-1,3-disulfonamide
CID 49186982

Frequently Asked Questions

What is the IUPAC name of N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-fluorobenzenesulfonamide (CID 91650300) is N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-fluorobenzenesulfonamide is Cc1ccc(CN(C)C)cc1NS(=O)(=O)c1cccc(F)c1.
What is the InChIKey of N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-fluorobenzenesulfonamide?
The InChIKey is BMVRLTKHCVQZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2S/c1-12-7-8-13(11-19(2)3)9-16(12)18-22(20,21)15-6-4-5-14(17)10-15/h4-10,18H,11H2,1-3H3.
What are the key properties of N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-fluorobenzenesulfonamide?
N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-fluorobenzenesulfonamide has a molecular weight of 322.41 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(dimethylamino)methyl]-2-methylphenyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 91650300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).