4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-propan-2-ylbenzenesulfonamide

C12H18FNO3S — CID 81435406

IUPAC4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-propan-2-ylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C(C)C)cc(CO)c1F
InChIInChI=1S/C12H18FNO3S/c1-8(2)14(4)18(16,17)11-5-9(3)12(13)10(6-11)7-15/h5-6,8,15H,7H2,1-4H3
InChIKeyKJTNBDCATWFRES-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.66
Rot. Bonds4

About 4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-propan-2-ylbenzenesulfonamide

4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 81435406) has the molecular formula C12H18FNO3S and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-propan-2-ylbenzenesulfonamide
PubChem CID81435406
Molecular FormulaC12H18FNO3S
Molecular Weight275.35 g/mol
Exact Mass275.10
IUPAC Name4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-propan-2-ylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C(C)C)cc(CO)c1F
InChIInChI=1S/C12H18FNO3S/c1-8(2)14(4)18(16,17)11-5-9(3)12(13)10(6-11)7-15/h5-6,8,15H,7H2,1-4H3
InChIKeyKJTNBDCATWFRES-UHFFFAOYSA-N
XLogP1.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 81434620
N-[3-(dimethylamino)propyl]-4-fluoro-3-(hydroxymethyl)-N,5-dimethylbenzenesulfonamide
CID 81427216
4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112666946
N-(cyclopropylmethyl)-4-fluoro-3-(hydroxymethyl)-N,5-dimethylbenzenesulfonamide
CID 81434987
4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 81435842
3-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,5-dimethylbenzenesulfonamide
CID 81428100
N-(2-ethoxyethyl)-N-ethyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide
CID 81427215
N-cyclopropyl-4-fluoro-3-(hydroxymethyl)-N-(2-methoxyethyl)-5-methylbenzenesulfonamide
CID 81427065
4-fluoro-N,3-dimethyl-5-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 81435959
N-butyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide
CID 81434541
(2-fluoro-3-methyl-5-thiomorpholin-4-ylsulfonylphenyl)methanol
CID 81435732
N-cyclopentyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide
CID 81435941

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-propan-2-ylbenzenesulfonamide (CID 81435406) is 4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-propan-2-ylbenzenesulfonamide is Cc1cc(S(=O)(=O)N(C)C(C)C)cc(CO)c1F.
What is the InChIKey of 4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-propan-2-ylbenzenesulfonamide?
The InChIKey is KJTNBDCATWFRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO3S/c1-8(2)14(4)18(16,17)11-5-9(3)12(13)10(6-11)7-15/h5-6,8,15H,7H2,1-4H3.
What are the key properties of 4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-propan-2-ylbenzenesulfonamide?
4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 275.35 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 81435406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).