2-fluoro-N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methylbenzenesulfonamide

C12H18FNO5S — CID 115776375

IUPAC2-fluoro-N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methylbenzenesulfonamide
SMILESCOc1cc(F)c(S(=O)(=O)N(C)C(C)CO)cc1OC
InChIInChI=1S/C12H18FNO5S/c1-8(7-15)14(2)20(16,17)12-6-11(19-4)10(18-3)5-9(12)13/h5-6,8,15H,7H2,1-4H3
InChIKeyXHTUERBXAICZQE-UHFFFAOYSA-N
MW307.34 g/mol
LogP0.84
Rot. Bonds6

About 2-fluoro-N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methylbenzenesulfonamide

2-fluoro-N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methylbenzenesulfonamide (PubChem CID 115776375) has the molecular formula C12H18FNO5S and a molecular weight of 307.34 g/mol. Its IUPAC name is 2-fluoro-N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methylbenzenesulfonamide
PubChem CID115776375
Molecular FormulaC12H18FNO5S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name2-fluoro-N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methylbenzenesulfonamide
SMILESCOc1cc(F)c(S(=O)(=O)N(C)C(C)CO)cc1OC
InChIInChI=1S/C12H18FNO5S/c1-8(7-15)14(2)20(16,17)12-6-11(19-4)10(18-3)5-9(12)13/h5-6,8,15H,7H2,1-4H3
InChIKeyXHTUERBXAICZQE-UHFFFAOYSA-N
XLogP0.84
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-N,N-bis(2-hydroxyethyl)-4,5-dimethoxybenzenesulfonamide
CID 61234361
4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]-3-methoxybenzoic acid
CID 102695383
2-[(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-methylamino]-N-methylacetamide
CID 35310374
4-amino-N-(1-hydroxypropan-2-yl)-3-methoxy-N-methylbenzenesulfonamide
CID 104551002
N-(1-hydroxypropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 115776368
5-amino-3-fluoro-N-(1-hydroxypropan-2-yl)-N,2-dimethylbenzenesulfonamide
CID 104551016
N-[3-fluoro-4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]phenyl]acetamide
CID 115875772
2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-nitrobenzenesulfonamide
CID 104553539
2-fluoro-4,5-dimethoxy-N-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120718040
N-(1-aminopropan-2-yl)-2-bromo-4,5-dimethoxy-N-methylbenzenesulfonamide
CID 119982428
2-fluoro-4,5-dimethoxy-N-(3-methylbutyl)benzenesulfonamide
CID 35292091
2-amino-2-(2-fluoro-4,5-dimethoxyphenyl)sulfonylacetamide
CID 69223080

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methylbenzenesulfonamide?
The IUPAC name of 2-fluoro-N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methylbenzenesulfonamide (CID 115776375) is 2-fluoro-N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 2-fluoro-N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methylbenzenesulfonamide is COc1cc(F)c(S(=O)(=O)N(C)C(C)CO)cc1OC.
What is the InChIKey of 2-fluoro-N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methylbenzenesulfonamide?
The InChIKey is XHTUERBXAICZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO5S/c1-8(7-15)14(2)20(16,17)12-6-11(19-4)10(18-3)5-9(12)13/h5-6,8,15H,7H2,1-4H3.
What are the key properties of 2-fluoro-N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methylbenzenesulfonamide?
2-fluoro-N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methylbenzenesulfonamide has a molecular weight of 307.34 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 115776375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).