N-butan-2-yl-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide

C13H20FNO4S2 — CID 43454763

IUPACN-butan-2-yl-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
SMILESCCC(C)N(CC)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C13H20FNO4S2/c1-5-10(3)15(6-2)21(18,19)13-9-11(20(4,16)17)7-8-12(13)14/h7-10H,5-6H2,1-4H3
InChIKeyLFQRPWKWXUVQAO-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.04
Rot. Bonds6

About N-butan-2-yl-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide

N-butan-2-yl-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide (PubChem CID 43454763) has the molecular formula C13H20FNO4S2 and a molecular weight of 337.44 g/mol. Its IUPAC name is N-butan-2-yl-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-butan-2-yl-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
PubChem CID43454763
Molecular FormulaC13H20FNO4S2
Molecular Weight337.44 g/mol
Exact Mass337.08
IUPAC NameN-butan-2-yl-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
SMILESCCC(C)N(CC)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C13H20FNO4S2/c1-5-10(3)15(6-2)21(18,19)13-9-11(20(4,16)17)7-8-12(13)14/h7-10H,5-6H2,1-4H3
InChIKeyLFQRPWKWXUVQAO-UHFFFAOYSA-N
XLogP2.04
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-N-methyl-5-methylsulfonyl-N-pentan-3-ylbenzenesulfonamide
CID 43571193
N-(2-aminopropyl)-2-fluoro-N-methyl-5-methylsulfonylbenzenesulfonamide
CID 63767352
5-amino-N-ethyl-2-fluoro-N-propan-2-ylbenzenesulfonamide
CID 43265424
N-ethyl-2-(methylamino)-5-methylsulfonyl-N-propan-2-ylbenzenesulfonamide
CID 62142912
2-[ethyl-(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]acetamide
CID 103101779
4-[butan-2-yl(ethyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791315
N-(2-cyanoethyl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 61046290
N-(azetidin-3-yl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 66183403
2-fluoro-N-methoxy-N-methyl-5-methylsulfonylbenzenesulfonamide
CID 61051748
2-fluoro-5-methylsulfonylbenzenesulfonyl fluoride
CID 122236189
3-amino-N-butan-2-yl-N-ethyl-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107325603
3-[ethyl-(2-fluoro-5-methylphenyl)sulfonylamino]butanoic acid
CID 62826714

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-butan-2-yl-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide (CID 43454763) is N-butan-2-yl-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-butan-2-yl-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-butan-2-yl-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide is CCC(C)N(CC)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1F.
What is the InChIKey of N-butan-2-yl-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide?
The InChIKey is LFQRPWKWXUVQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO4S2/c1-5-10(3)15(6-2)21(18,19)13-9-11(20(4,16)17)7-8-12(13)14/h7-10H,5-6H2,1-4H3.
What are the key properties of N-butan-2-yl-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide?
N-butan-2-yl-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide has a molecular weight of 337.44 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 43454763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).