5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(3-methylbutyl)benzenesulfonamide

C14H22ClFN2O2S — CID 106059219

IUPAC5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(3-methylbutyl)benzenesulfonamide
SMILESCCNCc1cc(Cl)cc(S(=O)(=O)NCCC(C)C)c1F
InChIInChI=1S/C14H22ClFN2O2S/c1-4-17-9-11-7-12(15)8-13(14(11)16)21(19,20)18-6-5-10(2)3/h7-8,10,17-18H,4-6,9H2,1-3H3
InChIKeyQDFAOBDQOIXQIF-UHFFFAOYSA-N
MW336.86 g/mol
LogP2.91
Rot. Bonds8

About 5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(3-methylbutyl)benzenesulfonamide

5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(3-methylbutyl)benzenesulfonamide (PubChem CID 106059219) has the molecular formula C14H22ClFN2O2S and a molecular weight of 336.86 g/mol. Its IUPAC name is 5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(3-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(3-methylbutyl)benzenesulfonamide
PubChem CID106059219
Molecular FormulaC14H22ClFN2O2S
Molecular Weight336.86 g/mol
Exact Mass336.11
IUPAC Name5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(3-methylbutyl)benzenesulfonamide
SMILESCCNCc1cc(Cl)cc(S(=O)(=O)NCCC(C)C)c1F
InChIInChI=1S/C14H22ClFN2O2S/c1-4-17-9-11-7-12(15)8-13(14(11)16)21(19,20)18-6-5-10(2)3/h7-8,10,17-18H,4-6,9H2,1-3H3
InChIKeyQDFAOBDQOIXQIF-UHFFFAOYSA-N
XLogP2.91
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N-ethyl-3-(ethylaminomethyl)-2-methylbenzenesulfonamide
CID 82885173
5-chloro-2-fluoro-3-(4-methylpentylsulfamoyl)benzoic acid
CID 61044021
5-chloro-N-(2,2-difluoroethyl)-3-(ethylaminomethyl)-2-methylbenzenesulfonamide
CID 82885091
5-chloro-N-[2-(dimethylamino)ethyl]-3-(ethylaminomethyl)-2-methylbenzenesulfonamide
CID 106032746
3-(ethylaminomethyl)-4-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 106059124
5-chloro-N-(2-ethoxypropyl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106078892
5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(oxolan-3-yl)benzenesulfonamide
CID 106072508
5-(ethylaminomethyl)-2-methyl-N-(3-methylbutyl)furan-3-sulfonamide
CID 106059106
3-(aminomethyl)-5-chloro-2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055679
2-(ethylaminomethyl)-N-(3-methylbutyl)thiophene-3-sulfonamide
CID 106059176
5-bromo-2-fluoro-N-(3-methylbutyl)benzenesulfonamide
CID 52821008
3,4-difluoro-5-(3-methylbutylsulfamoyl)benzoic acid
CID 104654322

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(3-methylbutyl)benzenesulfonamide?
The IUPAC name of 5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(3-methylbutyl)benzenesulfonamide (CID 106059219) is 5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(3-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(3-methylbutyl)benzenesulfonamide?
The canonical SMILES for 5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(3-methylbutyl)benzenesulfonamide is CCNCc1cc(Cl)cc(S(=O)(=O)NCCC(C)C)c1F.
What is the InChIKey of 5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(3-methylbutyl)benzenesulfonamide?
The InChIKey is QDFAOBDQOIXQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClFN2O2S/c1-4-17-9-11-7-12(15)8-13(14(11)16)21(19,20)18-6-5-10(2)3/h7-8,10,17-18H,4-6,9H2,1-3H3.
What are the key properties of 5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(3-methylbutyl)benzenesulfonamide?
5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(3-methylbutyl)benzenesulfonamide has a molecular weight of 336.86 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(3-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 106059219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).