5-(aminomethyl)-3-bromo-N-(3-iodophenyl)-2-methylbenzenesulfonamide

C14H14BrIN2O2S — CID 106029454

IUPAC5-(aminomethyl)-3-bromo-N-(3-iodophenyl)-2-methylbenzenesulfonamide
SMILESCc1c(Br)cc(CN)cc1S(=O)(=O)Nc1cccc(I)c1
InChIInChI=1S/C14H14BrIN2O2S/c1-9-13(15)5-10(8-17)6-14(9)21(19,20)18-12-4-2-3-11(16)7-12/h2-7,18H,8,17H2,1H3
InChIKeyLYXSSHVKHVYZDT-UHFFFAOYSA-N
MW481.15 g/mol
LogP3.62
Rot. Bonds4

About 5-(aminomethyl)-3-bromo-N-(3-iodophenyl)-2-methylbenzenesulfonamide

5-(aminomethyl)-3-bromo-N-(3-iodophenyl)-2-methylbenzenesulfonamide (PubChem CID 106029454) has the molecular formula C14H14BrIN2O2S and a molecular weight of 481.15 g/mol. Its IUPAC name is 5-(aminomethyl)-3-bromo-N-(3-iodophenyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-3-bromo-N-(3-iodophenyl)-2-methylbenzenesulfonamide
PubChem CID106029454
Molecular FormulaC14H14BrIN2O2S
Molecular Weight481.15 g/mol
Exact Mass479.90
IUPAC Name5-(aminomethyl)-3-bromo-N-(3-iodophenyl)-2-methylbenzenesulfonamide
SMILESCc1c(Br)cc(CN)cc1S(=O)(=O)Nc1cccc(I)c1
InChIInChI=1S/C14H14BrIN2O2S/c1-9-13(15)5-10(8-17)6-14(9)21(19,20)18-12-4-2-3-11(16)7-12/h2-7,18H,8,17H2,1H3
InChIKeyLYXSSHVKHVYZDT-UHFFFAOYSA-N
XLogP3.62
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.15
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-fluorophenyl)-2,5-dimethylbenzenesulfonamide
CID 8500763
N-[4-bromo-3-(trifluoromethyl)phenyl]-2,5-dimethylbenzenesulfonamide
CID 18277033
N-(2-bromo-4-fluorophenyl)-2,5-dimethylbenzenesulfonamide
CID 28941134
5-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-methylbenzenesulfonamide
CID 61126390
3-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-methylbenzenesulfonamide
CID 61126782
3-amino-N-[(2-bromo-5-fluorophenyl)methyl]-5-methylbenzenesulfonamide
CID 61126983
4-amino-N-[(2-bromo-5-fluorophenyl)methyl]-2-methylbenzenesulfonamide
CID 61127383
5-amino-N-[(5-bromo-2-fluorophenyl)methyl]-2-methylbenzenesulfonamide
CID 61300805
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-2-methylbenzenesulfonamide
CID 61301001
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-5-methylbenzenesulfonamide
CID 61301192
4-amino-N-[(5-bromo-2-fluorophenyl)methyl]-2-methylbenzenesulfonamide
CID 61301580
4-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3-methylbenzenesulfonamide
CID 64169695

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-bromo-N-(3-iodophenyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-3-bromo-N-(3-iodophenyl)-2-methylbenzenesulfonamide (CID 106029454) is 5-(aminomethyl)-3-bromo-N-(3-iodophenyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-3-bromo-N-(3-iodophenyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-3-bromo-N-(3-iodophenyl)-2-methylbenzenesulfonamide is Cc1c(Br)cc(CN)cc1S(=O)(=O)Nc1cccc(I)c1.
What is the InChIKey of 5-(aminomethyl)-3-bromo-N-(3-iodophenyl)-2-methylbenzenesulfonamide?
The InChIKey is LYXSSHVKHVYZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrIN2O2S/c1-9-13(15)5-10(8-17)6-14(9)21(19,20)18-12-4-2-3-11(16)7-12/h2-7,18H,8,17H2,1H3.
What are the key properties of 5-(aminomethyl)-3-bromo-N-(3-iodophenyl)-2-methylbenzenesulfonamide?
5-(aminomethyl)-3-bromo-N-(3-iodophenyl)-2-methylbenzenesulfonamide has a molecular weight of 481.15 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-bromo-N-(3-iodophenyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 106029454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).