4-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenesulfonyl fluoride

C12H18FNO5S2 — CID 114791714

IUPAC4-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenesulfonyl fluoride
SMILESCC(C)OCCN(C)S(=O)(=O)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C12H18FNO5S2/c1-10(2)19-9-8-14(3)21(17,18)12-6-4-11(5-7-12)20(13,15)16/h4-7,10H,8-9H2,1-3H3
InChIKeyKJMPORNXFKVKLR-UHFFFAOYSA-N
MW339.41 g/mol
LogP1.39
Rot. Bonds7

About 4-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenesulfonyl fluoride

4-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenesulfonyl fluoride (PubChem CID 114791714) has the molecular formula C12H18FNO5S2 and a molecular weight of 339.41 g/mol. Its IUPAC name is 4-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenesulfonyl fluoride
PubChem CID114791714
Molecular FormulaC12H18FNO5S2
Molecular Weight339.41 g/mol
Exact Mass339.06
IUPAC Name4-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenesulfonyl fluoride
SMILESCC(C)OCCN(C)S(=O)(=O)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C12H18FNO5S2/c1-10(2)19-9-8-14(3)21(17,18)12-6-4-11(5-7-12)20(13,15)16/h4-7,10H,8-9H2,1-3H3
InChIKeyKJMPORNXFKVKLR-UHFFFAOYSA-N
XLogP1.39
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 80708286
4-(2-aminoethyl)-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 81059115
4-(2-aminoethoxy)-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 81064529
3-(hydroxymethyl)-N,4-dimethyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 81068355
3-(1-aminoethyl)-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 81057059
4-[2,2-difluoroethyl(methyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791761
3-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenecarbothioamide
CID 81056059
2-amino-5-fluoro-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 81052971
N-methyl-2-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 81067996
2-amino-N,3,6-trimethyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 103171665
2-(hydroxymethyl)-N,4-dimethyl-N-(2-propan-2-yloxyethyl)thiophene-3-sulfonamide
CID 102750178
2-amino-N,4-dimethyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 81053835

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenesulfonyl fluoride?
The IUPAC name of 4-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenesulfonyl fluoride (CID 114791714) is 4-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenesulfonyl fluoride is CC(C)OCCN(C)S(=O)(=O)c1ccc(S(=O)(=O)F)cc1.
What is the InChIKey of 4-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenesulfonyl fluoride?
The InChIKey is KJMPORNXFKVKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO5S2/c1-10(2)19-9-8-14(3)21(17,18)12-6-4-11(5-7-12)20(13,15)16/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 4-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenesulfonyl fluoride?
4-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenesulfonyl fluoride has a molecular weight of 339.41 g/mol, XLogP of 1.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenesulfonyl fluoride is sourced from PubChem (CID 114791714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).