3-(aminomethyl)-N-(3-bromo-4-methylphenyl)-4-fluorobenzenesulfonamide

C14H14BrFN2O2S — CID 106064431

IUPAC3-(aminomethyl)-N-(3-bromo-4-methylphenyl)-4-fluorobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(F)c(CN)c2)cc1Br
InChIInChI=1S/C14H14BrFN2O2S/c1-9-2-3-11(7-13(9)15)18-21(19,20)12-4-5-14(16)10(6-12)8-17/h2-7,18H,8,17H2,1H3
InChIKeyXBSAVWKOBBQRGO-UHFFFAOYSA-N
MW373.25 g/mol
LogP3.16
Rot. Bonds4

About 3-(aminomethyl)-N-(3-bromo-4-methylphenyl)-4-fluorobenzenesulfonamide

3-(aminomethyl)-N-(3-bromo-4-methylphenyl)-4-fluorobenzenesulfonamide (PubChem CID 106064431) has the molecular formula C14H14BrFN2O2S and a molecular weight of 373.25 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(3-bromo-4-methylphenyl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-(3-bromo-4-methylphenyl)-4-fluorobenzenesulfonamide
PubChem CID106064431
Molecular FormulaC14H14BrFN2O2S
Molecular Weight373.25 g/mol
Exact Mass371.99
IUPAC Name3-(aminomethyl)-N-(3-bromo-4-methylphenyl)-4-fluorobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(F)c(CN)c2)cc1Br
InChIInChI=1S/C14H14BrFN2O2S/c1-9-2-3-11(7-13(9)15)18-21(19,20)12-4-5-14(16)10(6-12)8-17/h2-7,18H,8,17H2,1H3
InChIKeyXBSAVWKOBBQRGO-UHFFFAOYSA-N
XLogP3.16
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-N-(3,5-dimethylphenyl)-4-fluorobenzenesulfonamide
CID 28716951
3-(aminomethyl)-N-(3-fluoro-4-methylphenyl)-4-methylbenzenesulfonamide
CID 107482637
3-(aminomethyl)-N-(3-bromophenyl)-4-fluorobenzenesulfonamide
CID 106061491
3-(aminomethyl)-4-fluoro-N-(4-iodophenyl)benzenesulfonamide
CID 106029558
3-amino-N-(3-bromo-4-fluorophenyl)-4-methylbenzenesulfonamide
CID 104775518
3-(aminomethyl)-N-(3-fluoro-5-methylphenyl)-4-methylbenzenesulfonamide
CID 106070501
3-bromo-N-(3-bromo-4-methylphenyl)-4-chlorobenzenesulfonamide
CID 106606067
N-(3-bromo-4-methylphenyl)-4-(methylamino)benzenesulfonamide
CID 63334960
4-bromo-3-fluoro-N-(3-fluoro-4-methylphenyl)benzenesulfonamide
CID 97162019
4-bromo-N-(3-fluoro-4-methylphenyl)-3-methylbenzenesulfonamide
CID 7939142
4-bromo-N-(3,4-dimethylphenyl)-3-fluorobenzenesulfonamide
CID 97161938
N-[3-(aminomethyl)-4-fluorophenyl]-4-fluoro-2-methylbenzenesulfonamide
CID 62315894

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(3-bromo-4-methylphenyl)-4-fluorobenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-N-(3-bromo-4-methylphenyl)-4-fluorobenzenesulfonamide (CID 106064431) is 3-(aminomethyl)-N-(3-bromo-4-methylphenyl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-(3-bromo-4-methylphenyl)-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-(3-bromo-4-methylphenyl)-4-fluorobenzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(F)c(CN)c2)cc1Br.
What is the InChIKey of 3-(aminomethyl)-N-(3-bromo-4-methylphenyl)-4-fluorobenzenesulfonamide?
The InChIKey is XBSAVWKOBBQRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O2S/c1-9-2-3-11(7-13(9)15)18-21(19,20)12-4-5-14(16)10(6-12)8-17/h2-7,18H,8,17H2,1H3.
What are the key properties of 3-(aminomethyl)-N-(3-bromo-4-methylphenyl)-4-fluorobenzenesulfonamide?
3-(aminomethyl)-N-(3-bromo-4-methylphenyl)-4-fluorobenzenesulfonamide has a molecular weight of 373.25 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(3-bromo-4-methylphenyl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 106064431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).