N-(4-aminophenyl)-5-bromo-4-chloro-N-propylthiophene-2-sulfonamide

C13H14BrClN2O2S2 — CID 80576694

IUPACN-(4-aminophenyl)-5-bromo-4-chloro-N-propylthiophene-2-sulfonamide
SMILESCCCN(c1ccc(N)cc1)S(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C13H14BrClN2O2S2/c1-2-7-17(10-5-3-9(16)4-6-10)21(18,19)12-8-11(15)13(14)20-12/h3-6,8H,2,7,16H2,1H3
InChIKeyJYYSCRUUEUJCKT-UHFFFAOYSA-N
MW409.76 g/mol
LogP4.35
Rot. Bonds5

About N-(4-aminophenyl)-5-bromo-4-chloro-N-propylthiophene-2-sulfonamide

N-(4-aminophenyl)-5-bromo-4-chloro-N-propylthiophene-2-sulfonamide (PubChem CID 80576694) has the molecular formula C13H14BrClN2O2S2 and a molecular weight of 409.76 g/mol. Its IUPAC name is N-(4-aminophenyl)-5-bromo-4-chloro-N-propylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-5-bromo-4-chloro-N-propylthiophene-2-sulfonamide
PubChem CID80576694
Molecular FormulaC13H14BrClN2O2S2
Molecular Weight409.76 g/mol
Exact Mass407.94
IUPAC NameN-(4-aminophenyl)-5-bromo-4-chloro-N-propylthiophene-2-sulfonamide
SMILESCCCN(c1ccc(N)cc1)S(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C13H14BrClN2O2S2/c1-2-7-17(10-5-3-9(16)4-6-10)21(18,19)12-8-11(15)13(14)20-12/h3-6,8H,2,7,16H2,1H3
InChIKeyJYYSCRUUEUJCKT-UHFFFAOYSA-N
XLogP4.35
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.76
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(4-aminophenyl)-5-chloro-N-propylthiophene-2-sulfonamide
CID 63233810
5-bromo-4-chloro-N-(2-chloroethyl)-N-propylthiophene-2-sulfonamide
CID 80578653
N-(4-aminophenyl)-2-methyl-N-propyl-1,3-thiazole-5-sulfonamide
CID 103413967
5-bromo-4-chloro-N-(2-hydroxyethyl)-N-propylthiophene-2-sulfonamide
CID 80577825
N-(4-aminophenyl)-3-bromo-N-propylthiophene-2-sulfonamide
CID 63234111
5-bromo-4-chloro-N-ethyl-N-(3-methylphenyl)thiophene-2-sulfonamide
CID 80578542
N-(4-aminophenyl)-4-methyl-N-propylbenzenesulfonamide
CID 63233552
N-(4-aminophenyl)-4-fluoro-N-propylbenzenesulfonamide
CID 63233678
N-(4-aminophenyl)-2,5-dichloro-N-ethylthiophene-3-sulfonamide
CID 63233523
N-(4-aminophenyl)-N-propylpropane-2-sulfonamide
CID 63233852
N-[(2-aminophenyl)methyl]-5-bromo-4-chloro-N-ethylthiophene-2-sulfonamide
CID 80576976
N-(2-aminophenyl)-5-bromo-4-chloro-N-methylthiophene-2-sulfonamide
CID 80578152

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-5-bromo-4-chloro-N-propylthiophene-2-sulfonamide?
The IUPAC name of N-(4-aminophenyl)-5-bromo-4-chloro-N-propylthiophene-2-sulfonamide (CID 80576694) is N-(4-aminophenyl)-5-bromo-4-chloro-N-propylthiophene-2-sulfonamide.
What is the SMILES notation for N-(4-aminophenyl)-5-bromo-4-chloro-N-propylthiophene-2-sulfonamide?
The canonical SMILES for N-(4-aminophenyl)-5-bromo-4-chloro-N-propylthiophene-2-sulfonamide is CCCN(c1ccc(N)cc1)S(=O)(=O)c1cc(Cl)c(Br)s1.
What is the InChIKey of N-(4-aminophenyl)-5-bromo-4-chloro-N-propylthiophene-2-sulfonamide?
The InChIKey is JYYSCRUUEUJCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O2S2/c1-2-7-17(10-5-3-9(16)4-6-10)21(18,19)12-8-11(15)13(14)20-12/h3-6,8H,2,7,16H2,1H3.
What are the key properties of N-(4-aminophenyl)-5-bromo-4-chloro-N-propylthiophene-2-sulfonamide?
N-(4-aminophenyl)-5-bromo-4-chloro-N-propylthiophene-2-sulfonamide has a molecular weight of 409.76 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-5-bromo-4-chloro-N-propylthiophene-2-sulfonamide is sourced from PubChem (CID 80576694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).