N-[(2-aminophenyl)methyl]-3-bromo-N-propan-2-ylthiophene-2-sulfonamide

C14H17BrN2O2S2 — CID 61457781

IUPACN-[(2-aminophenyl)methyl]-3-bromo-N-propan-2-ylthiophene-2-sulfonamide
SMILESCC(C)N(Cc1ccccc1N)S(=O)(=O)c1sccc1Br
InChIInChI=1S/C14H17BrN2O2S2/c1-10(2)17(9-11-5-3-4-6-13(11)16)21(18,19)14-12(15)7-8-20-14/h3-8,10H,9,16H2,1-2H3
InChIKeyBCQCKPXIUUHGGS-UHFFFAOYSA-N
MW389.34 g/mol
LogP3.69
Rot. Bonds5

About N-[(2-aminophenyl)methyl]-3-bromo-N-propan-2-ylthiophene-2-sulfonamide

N-[(2-aminophenyl)methyl]-3-bromo-N-propan-2-ylthiophene-2-sulfonamide (PubChem CID 61457781) has the molecular formula C14H17BrN2O2S2 and a molecular weight of 389.34 g/mol. Its IUPAC name is N-[(2-aminophenyl)methyl]-3-bromo-N-propan-2-ylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(2-aminophenyl)methyl]-3-bromo-N-propan-2-ylthiophene-2-sulfonamide
PubChem CID61457781
Molecular FormulaC14H17BrN2O2S2
Molecular Weight389.34 g/mol
Exact Mass387.99
IUPAC NameN-[(2-aminophenyl)methyl]-3-bromo-N-propan-2-ylthiophene-2-sulfonamide
SMILESCC(C)N(Cc1ccccc1N)S(=O)(=O)c1sccc1Br
InChIInChI=1S/C14H17BrN2O2S2/c1-10(2)17(9-11-5-3-4-6-13(11)16)21(18,19)14-12(15)7-8-20-14/h3-8,10H,9,16H2,1-2H3
InChIKeyBCQCKPXIUUHGGS-UHFFFAOYSA-N
XLogP3.69
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2-aminophenyl)methyl]-3-bromo-N-propan-2-ylthiophene-2-sulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2-aminophenyl)methyl]-3-bromo-N-propan-2-ylthiophene-2-sulfonamide?
The IUPAC name of N-[(2-aminophenyl)methyl]-3-bromo-N-propan-2-ylthiophene-2-sulfonamide (CID 61457781) is N-[(2-aminophenyl)methyl]-3-bromo-N-propan-2-ylthiophene-2-sulfonamide.
What is the SMILES notation for N-[(2-aminophenyl)methyl]-3-bromo-N-propan-2-ylthiophene-2-sulfonamide?
The canonical SMILES for N-[(2-aminophenyl)methyl]-3-bromo-N-propan-2-ylthiophene-2-sulfonamide is CC(C)N(Cc1ccccc1N)S(=O)(=O)c1sccc1Br.
What is the InChIKey of N-[(2-aminophenyl)methyl]-3-bromo-N-propan-2-ylthiophene-2-sulfonamide?
The InChIKey is BCQCKPXIUUHGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2S2/c1-10(2)17(9-11-5-3-4-6-13(11)16)21(18,19)14-12(15)7-8-20-14/h3-8,10H,9,16H2,1-2H3.
What are the key properties of N-[(2-aminophenyl)methyl]-3-bromo-N-propan-2-ylthiophene-2-sulfonamide?
N-[(2-aminophenyl)methyl]-3-bromo-N-propan-2-ylthiophene-2-sulfonamide has a molecular weight of 389.34 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-aminophenyl)methyl]-3-bromo-N-propan-2-ylthiophene-2-sulfonamide is sourced from PubChem (CID 61457781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).