3-amino-N-[(3-bromophenyl)methyl]-4-methoxybenzenesulfonamide

C14H15BrN2O3S — CID 61400840

IUPAC3-amino-N-[(3-bromophenyl)methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2cccc(Br)c2)cc1N
InChIInChI=1S/C14H15BrN2O3S/c1-20-14-6-5-12(8-13(14)16)21(18,19)17-9-10-3-2-4-11(15)7-10/h2-8,17H,9,16H2,1H3
InChIKeyYKJPKMQXOMLYLG-UHFFFAOYSA-N
MW371.26 g/mol
LogP2.52
Rot. Bonds5

About 3-amino-N-[(3-bromophenyl)methyl]-4-methoxybenzenesulfonamide

3-amino-N-[(3-bromophenyl)methyl]-4-methoxybenzenesulfonamide (PubChem CID 61400840) has the molecular formula C14H15BrN2O3S and a molecular weight of 371.26 g/mol. Its IUPAC name is 3-amino-N-[(3-bromophenyl)methyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(3-bromophenyl)methyl]-4-methoxybenzenesulfonamide
PubChem CID61400840
Molecular FormulaC14H15BrN2O3S
Molecular Weight371.26 g/mol
Exact Mass370.00
IUPAC Name3-amino-N-[(3-bromophenyl)methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2cccc(Br)c2)cc1N
InChIInChI=1S/C14H15BrN2O3S/c1-20-14-6-5-12(8-13(14)16)21(18,19)17-9-10-3-2-4-11(15)7-10/h2-8,17H,9,16H2,1H3
InChIKeyYKJPKMQXOMLYLG-UHFFFAOYSA-N
XLogP2.52
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 52.52
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

N-[(3-aminophenyl)methyl]-4-methoxy-3-methylbenzenesulfonamide
CID 43593541
4-amino-3-methoxy-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 81440806
3-amino-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 61028920
3-bromo-4-methoxy-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide
CID 4843656
3-amino-4-methoxy-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 104758508
2-[(3-bromophenyl)methoxy]-5-methylsulfonylaniline
CID 82828789
3-acetyl-N-[(3-bromophenyl)methyl]benzenesulfonamide
CID 61410420
methyl 3-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]benzoate
CID 44819893
3-amino-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 61028648
3-amino-N-dodecyl-4-methoxybenzenesulfonamide
CID 3399543
methyl 3-[(3-amino-4-methoxyphenyl)sulfonylamino]propanoate
CID 43665935
3-amino-N-[(3-bromophenyl)methyl]-2,5-dimethylbenzenesulfonamide
CID 79885294

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3-bromophenyl)methyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-amino-N-[(3-bromophenyl)methyl]-4-methoxybenzenesulfonamide (CID 61400840) is 3-amino-N-[(3-bromophenyl)methyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(3-bromophenyl)methyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-amino-N-[(3-bromophenyl)methyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCc2cccc(Br)c2)cc1N.
What is the InChIKey of 3-amino-N-[(3-bromophenyl)methyl]-4-methoxybenzenesulfonamide?
The InChIKey is YKJPKMQXOMLYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3S/c1-20-14-6-5-12(8-13(14)16)21(18,19)17-9-10-3-2-4-11(15)7-10/h2-8,17H,9,16H2,1H3.
What are the key properties of 3-amino-N-[(3-bromophenyl)methyl]-4-methoxybenzenesulfonamide?
3-amino-N-[(3-bromophenyl)methyl]-4-methoxybenzenesulfonamide has a molecular weight of 371.26 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3-bromophenyl)methyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 61400840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).