4-bromo-2-nitro-N-(2-phenylsulfanylethyl)aniline

C14H13BrN2O2S — CID 60667122

IUPAC4-bromo-2-nitro-N-(2-phenylsulfanylethyl)aniline
SMILESO=[N+]([O-])c1cc(Br)ccc1NCCSc1ccccc1
InChIInChI=1S/C14H13BrN2O2S/c15-11-6-7-13(14(10-11)17(18)19)16-8-9-20-12-4-2-1-3-5-12/h1-7,10,16H,8-9H2
InChIKeyHERJJEZOILYRMF-UHFFFAOYSA-N
MW353.24 g/mol
LogP4.56
Rot. Bonds6

About 4-bromo-2-nitro-N-(2-phenylsulfanylethyl)aniline

4-bromo-2-nitro-N-(2-phenylsulfanylethyl)aniline (PubChem CID 60667122) has the molecular formula C14H13BrN2O2S and a molecular weight of 353.24 g/mol. Its IUPAC name is 4-bromo-2-nitro-N-(2-phenylsulfanylethyl)aniline.

Molecular Properties

Compound Name4-bromo-2-nitro-N-(2-phenylsulfanylethyl)aniline
PubChem CID60667122
Molecular FormulaC14H13BrN2O2S
Molecular Weight353.24 g/mol
Exact Mass351.99
IUPAC Name4-bromo-2-nitro-N-(2-phenylsulfanylethyl)aniline
SMILESO=[N+]([O-])c1cc(Br)ccc1NCCSc1ccccc1
InChIInChI=1S/C14H13BrN2O2S/c15-11-6-7-13(14(10-11)17(18)19)16-8-9-20-12-4-2-1-3-5-12/h1-7,10,16H,8-9H2
InChIKeyHERJJEZOILYRMF-UHFFFAOYSA-N
XLogP4.56
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-bromo-2-nitro-N-(2-phenylsulfanylethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-nitro-N-(2-phenylethyl)aniline
CID 24902950
4-chloro-5-fluoro-2-nitro-N-(2-phenylsulfanylethyl)aniline
CID 66079326
5-fluoro-4-iodo-2-nitro-N-(2-phenylsulfanylethyl)aniline
CID 66101804
2,5-dibromo-N-(2-phenylsulfanylethyl)aniline
CID 79222849
5-bromo-2-(2-phenylsulfanylethylamino)benzonitrile
CID 82708092
2-(4-bromo-2-nitroanilino)ethanesulfonamide
CID 43552407
2-[2-(4-bromo-2-nitroanilino)ethoxy]ethanol
CID 60646233
3-(2-nitro-4-sulfamoylanilino)-N-(2-phenylsulfanylethyl)propanamide
CID 55407564
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-bromo-2-nitroaniline
CID 135259095
4-bromo-N-[2-(furan-2-yl)ethyl]-2-nitroaniline
CID 55362529
2-nitro-N-(2-phenylsulfanylethyl)pyridin-3-amine
CID 115585673
4-bromo-2-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 24902957

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-N-(2-phenylsulfanylethyl)aniline?
The IUPAC name of 4-bromo-2-nitro-N-(2-phenylsulfanylethyl)aniline (CID 60667122) is 4-bromo-2-nitro-N-(2-phenylsulfanylethyl)aniline.
What is the SMILES notation for 4-bromo-2-nitro-N-(2-phenylsulfanylethyl)aniline?
The canonical SMILES for 4-bromo-2-nitro-N-(2-phenylsulfanylethyl)aniline is O=[N+]([O-])c1cc(Br)ccc1NCCSc1ccccc1.
What is the InChIKey of 4-bromo-2-nitro-N-(2-phenylsulfanylethyl)aniline?
The InChIKey is HERJJEZOILYRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2S/c15-11-6-7-13(14(10-11)17(18)19)16-8-9-20-12-4-2-1-3-5-12/h1-7,10,16H,8-9H2.
What are the key properties of 4-bromo-2-nitro-N-(2-phenylsulfanylethyl)aniline?
4-bromo-2-nitro-N-(2-phenylsulfanylethyl)aniline has a molecular weight of 353.24 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitro-N-(2-phenylsulfanylethyl)aniline is sourced from PubChem (CID 60667122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).