3-amino-5-(4-bromo-2,6-dimethylanilino)benzenesulfonamide

C14H16BrN3O2S — CID 65468682

IUPAC3-amino-5-(4-bromo-2,6-dimethylanilino)benzenesulfonamide
SMILESCc1cc(Br)cc(C)c1Nc1cc(N)cc(S(N)(=O)=O)c1
InChIInChI=1S/C14H16BrN3O2S/c1-8-3-10(15)4-9(2)14(8)18-12-5-11(16)6-13(7-12)21(17,19)20/h3-7,18H,16H2,1-2H3,(H2,17,19,20)
InChIKeyCPLBAWJDKHAQCB-UHFFFAOYSA-N
MW370.27 g/mol
LogP3.04
Rot. Bonds3

About 3-amino-5-(4-bromo-2,6-dimethylanilino)benzenesulfonamide

3-amino-5-(4-bromo-2,6-dimethylanilino)benzenesulfonamide (PubChem CID 65468682) has the molecular formula C14H16BrN3O2S and a molecular weight of 370.27 g/mol. Its IUPAC name is 3-amino-5-(4-bromo-2,6-dimethylanilino)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-(4-bromo-2,6-dimethylanilino)benzenesulfonamide
PubChem CID65468682
Molecular FormulaC14H16BrN3O2S
Molecular Weight370.27 g/mol
Exact Mass369.01
IUPAC Name3-amino-5-(4-bromo-2,6-dimethylanilino)benzenesulfonamide
SMILESCc1cc(Br)cc(C)c1Nc1cc(N)cc(S(N)(=O)=O)c1
InChIInChI=1S/C14H16BrN3O2S/c1-8-3-10(15)4-9(2)14(8)18-12-5-11(16)6-13(7-12)21(17,19)20/h3-7,18H,16H2,1-2H3,(H2,17,19,20)
InChIKeyCPLBAWJDKHAQCB-UHFFFAOYSA-N
XLogP3.04
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4-bromo-2,6-dimethylanilino)benzenesulfonamide?
The IUPAC name of 3-amino-5-(4-bromo-2,6-dimethylanilino)benzenesulfonamide (CID 65468682) is 3-amino-5-(4-bromo-2,6-dimethylanilino)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-(4-bromo-2,6-dimethylanilino)benzenesulfonamide?
The canonical SMILES for 3-amino-5-(4-bromo-2,6-dimethylanilino)benzenesulfonamide is Cc1cc(Br)cc(C)c1Nc1cc(N)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-amino-5-(4-bromo-2,6-dimethylanilino)benzenesulfonamide?
The InChIKey is CPLBAWJDKHAQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2S/c1-8-3-10(15)4-9(2)14(8)18-12-5-11(16)6-13(7-12)21(17,19)20/h3-7,18H,16H2,1-2H3,(H2,17,19,20).
What are the key properties of 3-amino-5-(4-bromo-2,6-dimethylanilino)benzenesulfonamide?
3-amino-5-(4-bromo-2,6-dimethylanilino)benzenesulfonamide has a molecular weight of 370.27 g/mol, XLogP of 3.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4-bromo-2,6-dimethylanilino)benzenesulfonamide is sourced from PubChem (CID 65468682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).