4,5-dibromo-N-[[4-(dimethylamino)phenyl]methyl]thiophene-2-sulfonamide

C13H14Br2N2O2S2 — CID 3794260

IUPAC4,5-dibromo-N-[[4-(dimethylamino)phenyl]methyl]thiophene-2-sulfonamide
SMILESCN(C)c1ccc(CNS(=O)(=O)c2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C13H14Br2N2O2S2/c1-17(2)10-5-3-9(4-6-10)8-16-21(18,19)12-7-11(14)13(15)20-12/h3-7,16H,8H2,1-2H3
InChIKeyARYAYIKPTYCXJS-UHFFFAOYSA-N
MW454.21 g/mol
LogP3.82
Rot. Bonds5

About 4,5-dibromo-N-[[4-(dimethylamino)phenyl]methyl]thiophene-2-sulfonamide

4,5-dibromo-N-[[4-(dimethylamino)phenyl]methyl]thiophene-2-sulfonamide (PubChem CID 3794260) has the molecular formula C13H14Br2N2O2S2 and a molecular weight of 454.21 g/mol. Its IUPAC name is 4,5-dibromo-N-[[4-(dimethylamino)phenyl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name4,5-dibromo-N-[[4-(dimethylamino)phenyl]methyl]thiophene-2-sulfonamide
PubChem CID3794260
Molecular FormulaC13H14Br2N2O2S2
Molecular Weight454.21 g/mol
Exact Mass451.89
IUPAC Name4,5-dibromo-N-[[4-(dimethylamino)phenyl]methyl]thiophene-2-sulfonamide
SMILESCN(C)c1ccc(CNS(=O)(=O)c2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C13H14Br2N2O2S2/c1-17(2)10-5-3-9(4-6-10)8-16-21(18,19)12-7-11(14)13(15)20-12/h3-7,16H,8H2,1-2H3
InChIKeyARYAYIKPTYCXJS-UHFFFAOYSA-N
XLogP3.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.21
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[[4-(hydroxymethyl)phenyl]methyl]-4-methylthiophene-2-sulfonamide
CID 107232063
3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]benzenesulfonamide
CID 3822716
N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-chlorothiophene-2-sulfonamide
CID 81090482
4,5-dibromo-N-(3,3-dimethylbutyl)thiophene-2-sulfonamide
CID 74225965
N-[[4-(dimethylamino)phenyl]methyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 26531386
N-[[4-(dimethylamino)phenyl]methyl]-1H-pyrazole-5-sulfonamide
CID 102692415
N-[[4-(dimethylamino)phenyl]methyl]naphthalene-1-sulfonamide
CID 3709466
5-(2-cyclopentyl-1,3-oxazol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]thiophene-2-sulfonamide
CID 53103180
N-[4-[[4-(dimethylamino)phenyl]methylsulfamoyl]phenyl]acetamide
CID 9031624
5-bromo-4-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-sulfonamide
CID 79923088
2-cyano-N-[[4-(dimethylamino)phenyl]methyl]benzenesulfonamide
CID 9031818
4,5-dibromo-N-(2-hydroxy-2-phenylethyl)thiophene-2-sulfonamide
CID 3566476

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[[4-(dimethylamino)phenyl]methyl]thiophene-2-sulfonamide?
The IUPAC name of 4,5-dibromo-N-[[4-(dimethylamino)phenyl]methyl]thiophene-2-sulfonamide (CID 3794260) is 4,5-dibromo-N-[[4-(dimethylamino)phenyl]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for 4,5-dibromo-N-[[4-(dimethylamino)phenyl]methyl]thiophene-2-sulfonamide?
The canonical SMILES for 4,5-dibromo-N-[[4-(dimethylamino)phenyl]methyl]thiophene-2-sulfonamide is CN(C)c1ccc(CNS(=O)(=O)c2cc(Br)c(Br)s2)cc1.
What is the InChIKey of 4,5-dibromo-N-[[4-(dimethylamino)phenyl]methyl]thiophene-2-sulfonamide?
The InChIKey is ARYAYIKPTYCXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2N2O2S2/c1-17(2)10-5-3-9(4-6-10)8-16-21(18,19)12-7-11(14)13(15)20-12/h3-7,16H,8H2,1-2H3.
What are the key properties of 4,5-dibromo-N-[[4-(dimethylamino)phenyl]methyl]thiophene-2-sulfonamide?
4,5-dibromo-N-[[4-(dimethylamino)phenyl]methyl]thiophene-2-sulfonamide has a molecular weight of 454.21 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[[4-(dimethylamino)phenyl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 3794260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).