3-amino-4-bromo-N-[2-(3-chlorophenyl)ethyl]benzenesulfonamide

C14H14BrClN2O2S — CID 115328936

IUPAC3-amino-4-bromo-N-[2-(3-chlorophenyl)ethyl]benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCCc2cccc(Cl)c2)ccc1Br
InChIInChI=1S/C14H14BrClN2O2S/c15-13-5-4-12(9-14(13)17)21(19,20)18-7-6-10-2-1-3-11(16)8-10/h1-5,8-9,18H,6-7,17H2
InChIKeyXVPKMVRMDLLOHX-UHFFFAOYSA-N
MW389.70 g/mol
LogP3.21
Rot. Bonds5

About 3-amino-4-bromo-N-[2-(3-chlorophenyl)ethyl]benzenesulfonamide

3-amino-4-bromo-N-[2-(3-chlorophenyl)ethyl]benzenesulfonamide (PubChem CID 115328936) has the molecular formula C14H14BrClN2O2S and a molecular weight of 389.70 g/mol. Its IUPAC name is 3-amino-4-bromo-N-[2-(3-chlorophenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-[2-(3-chlorophenyl)ethyl]benzenesulfonamide
PubChem CID115328936
Molecular FormulaC14H14BrClN2O2S
Molecular Weight389.70 g/mol
Exact Mass387.96
IUPAC Name3-amino-4-bromo-N-[2-(3-chlorophenyl)ethyl]benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCCc2cccc(Cl)c2)ccc1Br
InChIInChI=1S/C14H14BrClN2O2S/c15-13-5-4-12(9-14(13)17)21(19,20)18-7-6-10-2-1-3-11(16)8-10/h1-5,8-9,18H,6-7,17H2
InChIKeyXVPKMVRMDLLOHX-UHFFFAOYSA-N
XLogP3.21
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.70
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[2-(3-chlorophenyl)ethyl]-3-fluorobenzenesulfonamide
CID 107650102
N-[2-(3-chlorophenyl)ethyl]-4-fluorobenzenesulfonamide
CID 897615
3-amino-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 115328557
3-[2-[(3-chlorophenyl)sulfonylamino]ethyl]benzoic acid
CID 174539221
2,4,5-trichloro-N-[2-(3-chlorophenyl)ethyl]benzenesulfonamide
CID 19680921
4-bromo-N-[2-(4-chlorophenyl)ethyl]-3-methylbenzenesulfonamide
CID 60640413
N-[2-(3-chlorophenyl)ethyl]-4-(2-methoxyethoxy)benzenesulfonamide
CID 35309914
3-chloro-N-[2-(4-hydroxyphenyl)ethyl]benzenesulfonamide
CID 61017413
3-bromo-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide
CID 7514376
N-[2-(3-chlorophenyl)ethyl]-4-(2-oxo-1,3-oxazolidin-3-yl)benzenesulfonamide
CID 110372349
(3S)-N-[2-(3-chlorophenyl)ethyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 9188688
3-bromo-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 2551997

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-[2-(3-chlorophenyl)ethyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-N-[2-(3-chlorophenyl)ethyl]benzenesulfonamide (CID 115328936) is 3-amino-4-bromo-N-[2-(3-chlorophenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-N-[2-(3-chlorophenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-N-[2-(3-chlorophenyl)ethyl]benzenesulfonamide is Nc1cc(S(=O)(=O)NCCc2cccc(Cl)c2)ccc1Br.
What is the InChIKey of 3-amino-4-bromo-N-[2-(3-chlorophenyl)ethyl]benzenesulfonamide?
The InChIKey is XVPKMVRMDLLOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN2O2S/c15-13-5-4-12(9-14(13)17)21(19,20)18-7-6-10-2-1-3-11(16)8-10/h1-5,8-9,18H,6-7,17H2.
What are the key properties of 3-amino-4-bromo-N-[2-(3-chlorophenyl)ethyl]benzenesulfonamide?
3-amino-4-bromo-N-[2-(3-chlorophenyl)ethyl]benzenesulfonamide has a molecular weight of 389.70 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-[2-(3-chlorophenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 115328936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).