4-[butan-2-yl(ethyl)sulfamoyl]benzenesulfonyl fluoride

C12H18FNO4S2 — CID 114791315

IUPAC4-[butan-2-yl(ethyl)sulfamoyl]benzenesulfonyl fluoride
SMILESCCC(C)N(CC)S(=O)(=O)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C12H18FNO4S2/c1-4-10(3)14(5-2)20(17,18)12-8-6-11(7-9-12)19(13,15)16/h6-10H,4-5H2,1-3H3
InChIKeyGNEOTSYNEWOZMX-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.15
Rot. Bonds6

About 4-[butan-2-yl(ethyl)sulfamoyl]benzenesulfonyl fluoride

4-[butan-2-yl(ethyl)sulfamoyl]benzenesulfonyl fluoride (PubChem CID 114791315) has the molecular formula C12H18FNO4S2 and a molecular weight of 323.41 g/mol. Its IUPAC name is 4-[butan-2-yl(ethyl)sulfamoyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[butan-2-yl(ethyl)sulfamoyl]benzenesulfonyl fluoride
PubChem CID114791315
Molecular FormulaC12H18FNO4S2
Molecular Weight323.41 g/mol
Exact Mass323.07
IUPAC Name4-[butan-2-yl(ethyl)sulfamoyl]benzenesulfonyl fluoride
SMILESCCC(C)N(CC)S(=O)(=O)c1ccc(S(=O)(=O)F)cc1
InChIInChI=1S/C12H18FNO4S2/c1-4-10(3)14(5-2)20(17,18)12-8-6-11(7-9-12)19(13,15)16/h6-10H,4-5H2,1-3H3
InChIKeyGNEOTSYNEWOZMX-UHFFFAOYSA-N
XLogP2.15
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-N-butan-2-yl-N-ethylbenzenesulfonamide
CID 43274837
4-[ethyl(2-methylbutyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791690
N-ethyl-4-fluoro-N-propan-2-ylbenzenesulfonamide
CID 43453699
4-[cyclopropylmethyl(propan-2-yl)sulfamoyl]benzenesulfonyl fluoride
CID 114791532
3-amino-4-bromo-N-butan-2-yl-N-ethylbenzenesulfonamide
CID 113288288
2-amino-N-butan-2-yl-N-ethylquinoline-6-sulfonamide
CID 62144467
N-butan-2-yl-N-ethyl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421858
N-butan-2-yl-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 43454763
4-amino-N-butan-2-yl-N-ethyl-3-methoxybenzenesulfonamide
CID 81438339
N-butan-2-yl-N-ethyl-6-hydrazinylpyridine-3-sulfonamide
CID 43274843
N-butan-2-yl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 112517569
4-amino-N-ethyl-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 61111847

Frequently Asked Questions

What is the IUPAC name of 4-[butan-2-yl(ethyl)sulfamoyl]benzenesulfonyl fluoride?
The IUPAC name of 4-[butan-2-yl(ethyl)sulfamoyl]benzenesulfonyl fluoride (CID 114791315) is 4-[butan-2-yl(ethyl)sulfamoyl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[butan-2-yl(ethyl)sulfamoyl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[butan-2-yl(ethyl)sulfamoyl]benzenesulfonyl fluoride is CCC(C)N(CC)S(=O)(=O)c1ccc(S(=O)(=O)F)cc1.
What is the InChIKey of 4-[butan-2-yl(ethyl)sulfamoyl]benzenesulfonyl fluoride?
The InChIKey is GNEOTSYNEWOZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO4S2/c1-4-10(3)14(5-2)20(17,18)12-8-6-11(7-9-12)19(13,15)16/h6-10H,4-5H2,1-3H3.
What are the key properties of 4-[butan-2-yl(ethyl)sulfamoyl]benzenesulfonyl fluoride?
4-[butan-2-yl(ethyl)sulfamoyl]benzenesulfonyl fluoride has a molecular weight of 323.41 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butan-2-yl(ethyl)sulfamoyl]benzenesulfonyl fluoride is sourced from PubChem (CID 114791315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).