2-amino-4-cyano-N-(2,6-dibromophenyl)benzenesulfonamide

C13H9Br2N3O2S — CID 107596269

IUPAC2-amino-4-cyano-N-(2,6-dibromophenyl)benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)Nc2c(Br)cccc2Br)c(N)c1
InChIInChI=1S/C13H9Br2N3O2S/c14-9-2-1-3-10(15)13(9)18-21(19,20)12-5-4-8(7-16)6-11(12)17/h1-6,18H,17H2
InChIKeyKRMDXZHKBIHDNB-UHFFFAOYSA-N
MW431.11 g/mol
LogP3.47
Rot. Bonds3

About 2-amino-4-cyano-N-(2,6-dibromophenyl)benzenesulfonamide

2-amino-4-cyano-N-(2,6-dibromophenyl)benzenesulfonamide (PubChem CID 107596269) has the molecular formula C13H9Br2N3O2S and a molecular weight of 431.11 g/mol. Its IUPAC name is 2-amino-4-cyano-N-(2,6-dibromophenyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-cyano-N-(2,6-dibromophenyl)benzenesulfonamide
PubChem CID107596269
Molecular FormulaC13H9Br2N3O2S
Molecular Weight431.11 g/mol
Exact Mass428.88
IUPAC Name2-amino-4-cyano-N-(2,6-dibromophenyl)benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)Nc2c(Br)cccc2Br)c(N)c1
InChIInChI=1S/C13H9Br2N3O2S/c14-9-2-1-3-10(15)13(9)18-21(19,20)12-5-4-8(7-16)6-11(12)17/h1-6,18H,17H2
InChIKeyKRMDXZHKBIHDNB-UHFFFAOYSA-N
XLogP3.47
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.11
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-cyano-N-(2,3-dichlorophenyl)benzenesulfonamide
CID 64899554
4-amino-N-(2,6-dibromophenyl)-2-methylbenzenesulfonamide
CID 107596339
2-amino-4-cyano-N-(3-cyanothiophen-2-yl)benzenesulfonamide
CID 64899347
2-amino-4-cyano-N-(1H-pyrazol-4-yl)benzenesulfonamide
CID 64898474
2-amino-4-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 64899112
2-amino-4-cyano-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 64900647
N-(2-aminophenyl)-4-cyano-2-methylbenzenesulfonamide
CID 106996452
2-amino-N-(2-chloro-5-fluorophenyl)-4-cyanobenzenesulfonamide
CID 107526668
2-bromo-N-(2,6-dibromophenyl)benzenesulfonamide
CID 107602704
4-amino-2-bromo-N-(4-cyanophenyl)benzenesulfonamide
CID 43256061
3-amino-5-chloro-N-(2,6-dibromophenyl)-2-methylbenzenesulfonamide
CID 107596287
2-amino-N-[(5-bromothiophen-2-yl)methyl]-4-cyanobenzenesulfonamide
CID 64899350

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-cyano-N-(2,6-dibromophenyl)benzenesulfonamide?
The IUPAC name of 2-amino-4-cyano-N-(2,6-dibromophenyl)benzenesulfonamide (CID 107596269) is 2-amino-4-cyano-N-(2,6-dibromophenyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-4-cyano-N-(2,6-dibromophenyl)benzenesulfonamide?
The canonical SMILES for 2-amino-4-cyano-N-(2,6-dibromophenyl)benzenesulfonamide is N#Cc1ccc(S(=O)(=O)Nc2c(Br)cccc2Br)c(N)c1.
What is the InChIKey of 2-amino-4-cyano-N-(2,6-dibromophenyl)benzenesulfonamide?
The InChIKey is KRMDXZHKBIHDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2N3O2S/c14-9-2-1-3-10(15)13(9)18-21(19,20)12-5-4-8(7-16)6-11(12)17/h1-6,18H,17H2.
What are the key properties of 2-amino-4-cyano-N-(2,6-dibromophenyl)benzenesulfonamide?
2-amino-4-cyano-N-(2,6-dibromophenyl)benzenesulfonamide has a molecular weight of 431.11 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-cyano-N-(2,6-dibromophenyl)benzenesulfonamide is sourced from PubChem (CID 107596269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).