2-fluoro-4-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide

C14H21FN2O3S — CID 79178367

IUPAC2-fluoro-4-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
SMILESCN1CCC(N(C)S(=O)(=O)c2ccc(CO)cc2F)CC1
InChIInChI=1S/C14H21FN2O3S/c1-16-7-5-12(6-8-16)17(2)21(19,20)14-4-3-11(10-18)9-13(14)15/h3-4,9,12,18H,5-8,10H2,1-2H3
InChIKeyRVVRPNGLGBVQPR-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.03
Rot. Bonds4

About 2-fluoro-4-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide

2-fluoro-4-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide (PubChem CID 79178367) has the molecular formula C14H21FN2O3S and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-fluoro-4-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
PubChem CID79178367
Molecular FormulaC14H21FN2O3S
Molecular Weight316.40 g/mol
Exact Mass316.13
IUPAC Name2-fluoro-4-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
SMILESCN1CCC(N(C)S(=O)(=O)c2ccc(CO)cc2F)CC1
InChIInChI=1S/C14H21FN2O3S/c1-16-7-5-12(6-8-16)17(2)21(19,20)14-4-3-11(10-18)9-13(14)15/h3-4,9,12,18H,5-8,10H2,1-2H3
InChIKeyRVVRPNGLGBVQPR-UHFFFAOYSA-N
XLogP1.03
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cycloheptyl-2-fluoro-4-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 79178549
2-fluoro-4-(hydroxymethyl)-N-methyl-N-(3-methylcyclohexyl)benzenesulfonamide
CID 79178566
N-cyclopropyl-4-(ethylaminomethyl)-2-fluoro-N-methylbenzenesulfonamide
CID 79187108
2-fluoro-4-(hydroxymethyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 79187726
N-cyclopropyl-2-fluoro-4-(hydroxymethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 79187802
4-(aminomethyl)-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide
CID 79179448
4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide
CID 79177446
4-fluoro-3-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid
CID 9160518
N-butyl-N-cyclopropyl-2-fluoro-4-(hydroxymethyl)benzenesulfonamide
CID 79186883
[4-[3-(dimethylamino)piperidin-1-yl]sulfonyl-3-fluorophenyl]methanol
CID 79178793
4-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-methylbenzenesulfonamide
CID 79177232
N-(3,3-dimethylbutan-2-yl)-2-fluoro-4-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 79186955

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
The IUPAC name of 2-fluoro-4-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide (CID 79178367) is 2-fluoro-4-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-4-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-4-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide is CN1CCC(N(C)S(=O)(=O)c2ccc(CO)cc2F)CC1.
What is the InChIKey of 2-fluoro-4-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
The InChIKey is RVVRPNGLGBVQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O3S/c1-16-7-5-12(6-8-16)17(2)21(19,20)14-4-3-11(10-18)9-13(14)15/h3-4,9,12,18H,5-8,10H2,1-2H3.
What are the key properties of 2-fluoro-4-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
2-fluoro-4-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide has a molecular weight of 316.40 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 79178367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).