5-amino-4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzenesulfonamide

C11H11BrN4O3S — CID 81413836

IUPAC5-amino-4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzenesulfonamide
SMILESCOc1cc(Br)c(N)cc1S(=O)(=O)N(CC#N)CC#N
InChIInChI=1S/C11H11BrN4O3S/c1-19-10-6-8(12)9(15)7-11(10)20(17,18)16(4-2-13)5-3-14/h6-7H,4-5,15H2,1H3
InChIKeyNIALCGUZCDSEHR-UHFFFAOYSA-N
MW359.21 g/mol
LogP1.08
Rot. Bonds5

About 5-amino-4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzenesulfonamide

5-amino-4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzenesulfonamide (PubChem CID 81413836) has the molecular formula C11H11BrN4O3S and a molecular weight of 359.21 g/mol. Its IUPAC name is 5-amino-4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzenesulfonamide
PubChem CID81413836
Molecular FormulaC11H11BrN4O3S
Molecular Weight359.21 g/mol
Exact Mass357.97
IUPAC Name5-amino-4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzenesulfonamide
SMILESCOc1cc(Br)c(N)cc1S(=O)(=O)N(CC#N)CC#N
InChIInChI=1S/C11H11BrN4O3S/c1-19-10-6-8(12)9(15)7-11(10)20(17,18)16(4-2-13)5-3-14/h6-7H,4-5,15H2,1H3
InChIKeyNIALCGUZCDSEHR-UHFFFAOYSA-N
XLogP1.08
TPSA120.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-amino-4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzenesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

5-amino-N,N-diethyl-2-methoxy-4-methylbenzenesulfonamide
CID 79973956
methyl 3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]propanoate
CID 81397930
5-amino-4-bromo-N-cyclopentyl-N-ethyl-2-methoxybenzenesulfonamide
CID 81396830
5-amino-4-bromo-N-ethyl-2-methoxybenzenesulfonamide
CID 81414565
3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 106914002
5-amino-N-ethyl-2,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide
CID 102946052
5-amino-4-bromo-2-methoxy-N-methyl-N-pyridin-3-ylbenzenesulfonamide
CID 81397679
5-amino-4-bromo-2-methoxy-N-pentan-3-ylbenzenesulfonamide
CID 81414481
5-amino-4-bromo-2-methoxy-N-(1-methylcyclopropyl)benzenesulfonamide
CID 113485245
5-amino-4-bromo-2-methoxy-N-[(1-methylcyclopentyl)methyl]benzenesulfonamide
CID 81397762
5-amino-4-bromo-N-butan-2-yl-2-methoxybenzenesulfonamide
CID 81414235
5-amino-4-bromo-2-methoxy-N-prop-2-enylbenzenesulfonamide
CID 81414818

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzenesulfonamide (CID 81413836) is 5-amino-4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzenesulfonamide is COc1cc(Br)c(N)cc1S(=O)(=O)N(CC#N)CC#N.
What is the InChIKey of 5-amino-4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzenesulfonamide?
The InChIKey is NIALCGUZCDSEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O3S/c1-19-10-6-8(12)9(15)7-11(10)20(17,18)16(4-2-13)5-3-14/h6-7H,4-5,15H2,1H3.
What are the key properties of 5-amino-4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzenesulfonamide?
5-amino-4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzenesulfonamide has a molecular weight of 359.21 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 81413836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).