2-bromo-N-ethyl-N-[(3-fluorophenyl)methyl]-4-methylbenzenesulfonamide

C16H17BrFNO2S — CID 46457629

IUPAC2-bromo-N-ethyl-N-[(3-fluorophenyl)methyl]-4-methylbenzenesulfonamide
SMILESCCN(Cc1cccc(F)c1)S(=O)(=O)c1ccc(C)cc1Br
InChIInChI=1S/C16H17BrFNO2S/c1-3-19(11-13-5-4-6-14(18)10-13)22(20,21)16-8-7-12(2)9-15(16)17/h4-10H,3,11H2,1-2H3
InChIKeyRWWJDNROLWEJSK-UHFFFAOYSA-N
MW386.29 g/mol
LogP4.11
Rot. Bonds5

About 2-bromo-N-ethyl-N-[(3-fluorophenyl)methyl]-4-methylbenzenesulfonamide

2-bromo-N-ethyl-N-[(3-fluorophenyl)methyl]-4-methylbenzenesulfonamide (PubChem CID 46457629) has the molecular formula C16H17BrFNO2S and a molecular weight of 386.29 g/mol. Its IUPAC name is 2-bromo-N-ethyl-N-[(3-fluorophenyl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-ethyl-N-[(3-fluorophenyl)methyl]-4-methylbenzenesulfonamide
PubChem CID46457629
Molecular FormulaC16H17BrFNO2S
Molecular Weight386.29 g/mol
Exact Mass385.01
IUPAC Name2-bromo-N-ethyl-N-[(3-fluorophenyl)methyl]-4-methylbenzenesulfonamide
SMILESCCN(Cc1cccc(F)c1)S(=O)(=O)c1ccc(C)cc1Br
InChIInChI=1S/C16H17BrFNO2S/c1-3-19(11-13-5-4-6-14(18)10-13)22(20,21)16-8-7-12(2)9-15(16)17/h4-10H,3,11H2,1-2H3
InChIKeyRWWJDNROLWEJSK-UHFFFAOYSA-N
XLogP4.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-2-bromo-N-ethyl-4-methylbenzenesulfonamide
CID 60731895
2-bromo-N-ethyl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 54878608
3-bromo-N-ethyl-N-[(3-methylphenyl)methyl]thiophene-2-sulfonamide
CID 61062149
N-(2-aminoethyl)-2-bromo-N-ethyl-4-methylbenzenesulfonamide
CID 114231124
N-ethyl-N-[(3-fluorophenyl)methyl]-3-methylsulfonylbenzenesulfonamide
CID 55559480
2-bromo-N-ethyl-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide
CID 115755345
N-benzyl-2-bromo-4-methyl-N-phenylbenzenesulfonamide
CID 113232443
methyl 2-[(2-bromo-4-fluorophenyl)sulfonyl-ethylamino]acetate
CID 61384576
2-bromo-N,N-bis(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 61217446
2-chloro-N-ethyl-4-methyl-N-[(3-pyridin-4-ylphenyl)methyl]benzenesulfonamide
CID 166215305
4-N-ethyl-1-N,1-N-dimethyl-4-N-[(3-methylphenyl)methyl]benzene-1,4-disulfonamide
CID 86983221
N-benzyl-2-bromo-4-[(cyclopropylamino)methyl]-N-ethylbenzenesulfonamide
CID 113241829

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-ethyl-N-[(3-fluorophenyl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-ethyl-N-[(3-fluorophenyl)methyl]-4-methylbenzenesulfonamide (CID 46457629) is 2-bromo-N-ethyl-N-[(3-fluorophenyl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-ethyl-N-[(3-fluorophenyl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-ethyl-N-[(3-fluorophenyl)methyl]-4-methylbenzenesulfonamide is CCN(Cc1cccc(F)c1)S(=O)(=O)c1ccc(C)cc1Br.
What is the InChIKey of 2-bromo-N-ethyl-N-[(3-fluorophenyl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is RWWJDNROLWEJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO2S/c1-3-19(11-13-5-4-6-14(18)10-13)22(20,21)16-8-7-12(2)9-15(16)17/h4-10H,3,11H2,1-2H3.
What are the key properties of 2-bromo-N-ethyl-N-[(3-fluorophenyl)methyl]-4-methylbenzenesulfonamide?
2-bromo-N-ethyl-N-[(3-fluorophenyl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 386.29 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-ethyl-N-[(3-fluorophenyl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 46457629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).