2-amino-3-[1-(3-bromophenyl)ethylamino]benzenesulfonamide

C14H16BrN3O2S — CID 115992501

IUPAC2-amino-3-[1-(3-bromophenyl)ethylamino]benzenesulfonamide
SMILESCC(Nc1cccc(S(N)(=O)=O)c1N)c1cccc(Br)c1
InChIInChI=1S/C14H16BrN3O2S/c1-9(10-4-2-5-11(15)8-10)18-12-6-3-7-13(14(12)16)21(17,19)20/h2-9,18H,16H2,1H3,(H2,17,19,20)
InChIKeyYAVAEGAFDWSHLS-UHFFFAOYSA-N
MW370.27 g/mol
LogP2.85
Rot. Bonds4

About 2-amino-3-[1-(3-bromophenyl)ethylamino]benzenesulfonamide

2-amino-3-[1-(3-bromophenyl)ethylamino]benzenesulfonamide (PubChem CID 115992501) has the molecular formula C14H16BrN3O2S and a molecular weight of 370.27 g/mol. Its IUPAC name is 2-amino-3-[1-(3-bromophenyl)ethylamino]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-[1-(3-bromophenyl)ethylamino]benzenesulfonamide
PubChem CID115992501
Molecular FormulaC14H16BrN3O2S
Molecular Weight370.27 g/mol
Exact Mass369.01
IUPAC Name2-amino-3-[1-(3-bromophenyl)ethylamino]benzenesulfonamide
SMILESCC(Nc1cccc(S(N)(=O)=O)c1N)c1cccc(Br)c1
InChIInChI=1S/C14H16BrN3O2S/c1-9(10-4-2-5-11(15)8-10)18-12-6-3-7-13(14(12)16)21(17,19)20/h2-9,18H,16H2,1H3,(H2,17,19,20)
InChIKeyYAVAEGAFDWSHLS-UHFFFAOYSA-N
XLogP2.85
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[1-(3-bromophenyl)ethylamino]benzonitrile
CID 104716504
3-[1-(4-bromo-2-cyanoanilino)ethyl]benzenesulfonamide
CID 133407160
N-[1-(3-bromophenyl)ethyl]-2-chloroaniline
CID 43104592
N-[1-(3-bromophenyl)ethyl]-2-fluoroaniline
CID 43194878
2-amino-3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]benzenesulfonamide
CID 106281269
2-amino-3-(tert-butylamino)benzenesulfonamide
CID 112674632
4-amino-2-bromo-N-[1-(3-bromophenyl)ethyl]benzenesulfonamide
CID 61125800
3-[1-(4-bromo-2-nitroanilino)ethyl]benzenesulfonamide
CID 55767208
5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline
CID 65341920
2,5-dibromo-N-[1-(3-bromophenyl)ethyl]benzenesulfonamide
CID 63420635
3-bromo-N-[1-(3-bromophenyl)ethyl]-2-(methoxymethyl)aniline
CID 63452354
2-amino-3-[(3-methyl-2-propan-2-ylbutyl)amino]benzenesulfonamide
CID 102903616

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-(3-bromophenyl)ethylamino]benzenesulfonamide?
The IUPAC name of 2-amino-3-[1-(3-bromophenyl)ethylamino]benzenesulfonamide (CID 115992501) is 2-amino-3-[1-(3-bromophenyl)ethylamino]benzenesulfonamide.
What is the SMILES notation for 2-amino-3-[1-(3-bromophenyl)ethylamino]benzenesulfonamide?
The canonical SMILES for 2-amino-3-[1-(3-bromophenyl)ethylamino]benzenesulfonamide is CC(Nc1cccc(S(N)(=O)=O)c1N)c1cccc(Br)c1.
What is the InChIKey of 2-amino-3-[1-(3-bromophenyl)ethylamino]benzenesulfonamide?
The InChIKey is YAVAEGAFDWSHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2S/c1-9(10-4-2-5-11(15)8-10)18-12-6-3-7-13(14(12)16)21(17,19)20/h2-9,18H,16H2,1H3,(H2,17,19,20).
What are the key properties of 2-amino-3-[1-(3-bromophenyl)ethylamino]benzenesulfonamide?
2-amino-3-[1-(3-bromophenyl)ethylamino]benzenesulfonamide has a molecular weight of 370.27 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-(3-bromophenyl)ethylamino]benzenesulfonamide is sourced from PubChem (CID 115992501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).