N-(cyclopropylmethyl)-4-fluoro-3-(hydroxymethyl)-N,5-dimethylbenzenesulfonamide

C13H18FNO3S — CID 81434987

IUPACN-(cyclopropylmethyl)-4-fluoro-3-(hydroxymethyl)-N,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)CC2CC2)cc(CO)c1F
InChIInChI=1S/C13H18FNO3S/c1-9-5-12(6-11(8-16)13(9)14)19(17,18)15(2)7-10-3-4-10/h5-6,10,16H,3-4,7-8H2,1-2H3
InChIKeyAZWRAPSFDPQRSE-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.66
Rot. Bonds5

About N-(cyclopropylmethyl)-4-fluoro-3-(hydroxymethyl)-N,5-dimethylbenzenesulfonamide

N-(cyclopropylmethyl)-4-fluoro-3-(hydroxymethyl)-N,5-dimethylbenzenesulfonamide (PubChem CID 81434987) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-fluoro-3-(hydroxymethyl)-N,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-4-fluoro-3-(hydroxymethyl)-N,5-dimethylbenzenesulfonamide
PubChem CID81434987
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC NameN-(cyclopropylmethyl)-4-fluoro-3-(hydroxymethyl)-N,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)CC2CC2)cc(CO)c1F
InChIInChI=1S/C13H18FNO3S/c1-9-5-12(6-11(8-16)13(9)14)19(17,18)15(2)7-10-3-4-10/h5-6,10,16H,3-4,7-8H2,1-2H3
InChIKeyAZWRAPSFDPQRSE-UHFFFAOYSA-N
XLogP1.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
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-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 81435842
3-(chloromethyl)-N-(cyclopentylmethyl)-4-fluoro-N,5-dimethylbenzenesulfonamide
CID 81427428
N-(cyclobutylmethyl)-4-fluoro-N,3-dimethyl-5-(methylaminomethyl)benzenesulfonamide
CID 81428132
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
4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 81435406
3-(chloromethyl)-N-(cyclopropylmethyl)-4-fluoro-5-methyl-N-propan-2-ylbenzenesulfonamide
CID 81427421
N-cyclopropyl-4-fluoro-3-(hydroxymethyl)-N-(2-methoxyethyl)-5-methylbenzenesulfonamide
CID 81427065
4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 81434620
N-cyclopentyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide
CID 81435941
N-(cyclobutylmethyl)-5-fluoro-2-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 102919837
3-chloro-N-(cyclopentylmethyl)-4-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 107090781

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-4-fluoro-3-(hydroxymethyl)-N,5-dimethylbenzenesulfonamide?
The IUPAC name of N-(cyclopropylmethyl)-4-fluoro-3-(hydroxymethyl)-N,5-dimethylbenzenesulfonamide (CID 81434987) is N-(cyclopropylmethyl)-4-fluoro-3-(hydroxymethyl)-N,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(cyclopropylmethyl)-4-fluoro-3-(hydroxymethyl)-N,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-(cyclopropylmethyl)-4-fluoro-3-(hydroxymethyl)-N,5-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)N(C)CC2CC2)cc(CO)c1F.
What is the InChIKey of N-(cyclopropylmethyl)-4-fluoro-3-(hydroxymethyl)-N,5-dimethylbenzenesulfonamide?
The InChIKey is AZWRAPSFDPQRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-9-5-12(6-11(8-16)13(9)14)19(17,18)15(2)7-10-3-4-10/h5-6,10,16H,3-4,7-8H2,1-2H3.
What are the key properties of N-(cyclopropylmethyl)-4-fluoro-3-(hydroxymethyl)-N,5-dimethylbenzenesulfonamide?
N-(cyclopropylmethyl)-4-fluoro-3-(hydroxymethyl)-N,5-dimethylbenzenesulfonamide has a molecular weight of 287.36 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-4-fluoro-3-(hydroxymethyl)-N,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 81434987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).