3-(aminomethyl)-N-(3-bromophenyl)-4-chloro-5-fluorobenzenesulfonamide

C13H11BrClFN2O2S — CID 106061634

IUPAC3-(aminomethyl)-N-(3-bromophenyl)-4-chloro-5-fluorobenzenesulfonamide
SMILESNCc1cc(S(=O)(=O)Nc2cccc(Br)c2)cc(F)c1Cl
InChIInChI=1S/C13H11BrClFN2O2S/c14-9-2-1-3-10(5-9)18-21(19,20)11-4-8(7-17)13(15)12(16)6-11/h1-6,18H,7,17H2
InChIKeyFAYZRUWMMHXYEL-UHFFFAOYSA-N
MW393.67 g/mol
LogP3.50
Rot. Bonds4

About 3-(aminomethyl)-N-(3-bromophenyl)-4-chloro-5-fluorobenzenesulfonamide

3-(aminomethyl)-N-(3-bromophenyl)-4-chloro-5-fluorobenzenesulfonamide (PubChem CID 106061634) has the molecular formula C13H11BrClFN2O2S and a molecular weight of 393.67 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(3-bromophenyl)-4-chloro-5-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-(3-bromophenyl)-4-chloro-5-fluorobenzenesulfonamide
PubChem CID106061634
Molecular FormulaC13H11BrClFN2O2S
Molecular Weight393.67 g/mol
Exact Mass391.94
IUPAC Name3-(aminomethyl)-N-(3-bromophenyl)-4-chloro-5-fluorobenzenesulfonamide
SMILESNCc1cc(S(=O)(=O)Nc2cccc(Br)c2)cc(F)c1Cl
InChIInChI=1S/C13H11BrClFN2O2S/c14-9-2-1-3-10(5-9)18-21(19,20)11-4-8(7-17)13(15)12(16)6-11/h1-6,18H,7,17H2
InChIKeyFAYZRUWMMHXYEL-UHFFFAOYSA-N
XLogP3.50
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.67
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-N-(3-bromophenyl)-4-fluorobenzenesulfonamide
CID 106061491
3-(aminomethyl)-4-chloro-5-fluoro-N-thiophen-3-ylbenzenesulfonamide
CID 106070126
3-(aminomethyl)-4-chloro-5-fluoro-N-pyrimidin-5-ylbenzenesulfonamide
CID 106088755
3-(aminomethyl)-N-(3-bromo-2-pyridinyl)-4-chloro-5-fluorobenzenesulfonamide
CID 106062235
N-(3-bromophenyl)-3,5-difluorobenzenesulfonamide
CID 26951692
3-(aminomethyl)-N-(3-bromophenyl)-4-methoxybenzenesulfonamide
CID 106061490
3-(aminomethyl)-4-chloro-N-(2,2-difluoroethyl)-5-fluorobenzenesulfonamide
CID 115409156
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-fluoroethyl)benzenesulfonamide
CID 114267220
3-(aminomethyl)-N-(3-bromophenyl)-2-methylbenzenesulfonamide
CID 106061577
3-(aminomethyl)-4-chloro-5-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 81458602
3-(aminomethyl)-4-chloro-N-cyclohexyl-5-fluorobenzenesulfonamide
CID 81456909
N-(3-bromophenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 3372952

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(3-bromophenyl)-4-chloro-5-fluorobenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-N-(3-bromophenyl)-4-chloro-5-fluorobenzenesulfonamide (CID 106061634) is 3-(aminomethyl)-N-(3-bromophenyl)-4-chloro-5-fluorobenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-(3-bromophenyl)-4-chloro-5-fluorobenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-(3-bromophenyl)-4-chloro-5-fluorobenzenesulfonamide is NCc1cc(S(=O)(=O)Nc2cccc(Br)c2)cc(F)c1Cl.
What is the InChIKey of 3-(aminomethyl)-N-(3-bromophenyl)-4-chloro-5-fluorobenzenesulfonamide?
The InChIKey is FAYZRUWMMHXYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClFN2O2S/c14-9-2-1-3-10(5-9)18-21(19,20)11-4-8(7-17)13(15)12(16)6-11/h1-6,18H,7,17H2.
What are the key properties of 3-(aminomethyl)-N-(3-bromophenyl)-4-chloro-5-fluorobenzenesulfonamide?
3-(aminomethyl)-N-(3-bromophenyl)-4-chloro-5-fluorobenzenesulfonamide has a molecular weight of 393.67 g/mol, XLogP of 3.50, 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-bromophenyl)-4-chloro-5-fluorobenzenesulfonamide is sourced from PubChem (CID 106061634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).