4-(aminomethyl)-2-bromo-N-(2-chloro-4-iodophenyl)benzenesulfonamide

C13H11BrClIN2O2S — CID 106006535

IUPAC4-(aminomethyl)-2-bromo-N-(2-chloro-4-iodophenyl)benzenesulfonamide
SMILESNCc1ccc(S(=O)(=O)Nc2ccc(I)cc2Cl)c(Br)c1
InChIInChI=1S/C13H11BrClIN2O2S/c14-10-5-8(7-17)1-4-13(10)21(19,20)18-12-3-2-9(16)6-11(12)15/h1-6,18H,7,17H2
InChIKeyPAVIJHWVOGOADX-UHFFFAOYSA-N
MW501.57 g/mol
LogP3.97
Rot. Bonds4

About 4-(aminomethyl)-2-bromo-N-(2-chloro-4-iodophenyl)benzenesulfonamide

4-(aminomethyl)-2-bromo-N-(2-chloro-4-iodophenyl)benzenesulfonamide (PubChem CID 106006535) has the molecular formula C13H11BrClIN2O2S and a molecular weight of 501.57 g/mol. Its IUPAC name is 4-(aminomethyl)-2-bromo-N-(2-chloro-4-iodophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-2-bromo-N-(2-chloro-4-iodophenyl)benzenesulfonamide
PubChem CID106006535
Molecular FormulaC13H11BrClIN2O2S
Molecular Weight501.57 g/mol
Exact Mass499.85
IUPAC Name4-(aminomethyl)-2-bromo-N-(2-chloro-4-iodophenyl)benzenesulfonamide
SMILESNCc1ccc(S(=O)(=O)Nc2ccc(I)cc2Cl)c(Br)c1
InChIInChI=1S/C13H11BrClIN2O2S/c14-10-5-8(7-17)1-4-13(10)21(19,20)18-12-3-2-9(16)6-11(12)15/h1-6,18H,7,17H2
InChIKeyPAVIJHWVOGOADX-UHFFFAOYSA-N
XLogP3.97
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 53.97
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

5-(aminomethyl)-2-chloro-N-(2-chloro-4-iodophenyl)benzenesulfonamide
CID 106006581
2-(aminomethyl)-N-(2-chloro-4-iodophenyl)benzenesulfonamide
CID 106006776
4-(aminomethyl)-2-bromo-N-(3-bromo-2-methylphenyl)benzenesulfonamide
CID 106088126
5-(aminomethyl)-2-chloro-N-(4-iodophenyl)benzenesulfonamide
CID 106029582
5-(aminomethyl)-N-(2-chloro-4-iodophenyl)-2-methylfuran-3-sulfonamide
CID 106006619
5-(aminomethyl)-2-bromo-N-(2,3-dichlorophenyl)benzenesulfonamide
CID 106030675
5-(aminomethyl)-N-(2-chloro-4-fluorophenyl)-2-methylbenzenesulfonamide
CID 106029190
N-[3-(aminomethyl)phenyl]-2,4-dibromobenzenesulfonamide
CID 63254135
4-(aminomethyl)-N-(2,5-dibromophenyl)-2-fluorobenzenesulfonamide
CID 106007285
2,5-dibromo-N-(4-iodo-2-methylphenyl)-4-methylbenzenesulfonamide
CID 81435963
3-(aminomethyl)-N-(2-chloro-4-iodophenyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 106006895
5-(aminomethyl)-2-bromo-N-(4-bromo-2-fluorophenyl)benzenesulfonamide
CID 106058466

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-bromo-N-(2-chloro-4-iodophenyl)benzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-2-bromo-N-(2-chloro-4-iodophenyl)benzenesulfonamide (CID 106006535) is 4-(aminomethyl)-2-bromo-N-(2-chloro-4-iodophenyl)benzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-2-bromo-N-(2-chloro-4-iodophenyl)benzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-2-bromo-N-(2-chloro-4-iodophenyl)benzenesulfonamide is NCc1ccc(S(=O)(=O)Nc2ccc(I)cc2Cl)c(Br)c1.
What is the InChIKey of 4-(aminomethyl)-2-bromo-N-(2-chloro-4-iodophenyl)benzenesulfonamide?
The InChIKey is PAVIJHWVOGOADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClIN2O2S/c14-10-5-8(7-17)1-4-13(10)21(19,20)18-12-3-2-9(16)6-11(12)15/h1-6,18H,7,17H2.
What are the key properties of 4-(aminomethyl)-2-bromo-N-(2-chloro-4-iodophenyl)benzenesulfonamide?
4-(aminomethyl)-2-bromo-N-(2-chloro-4-iodophenyl)benzenesulfonamide has a molecular weight of 501.57 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-bromo-N-(2-chloro-4-iodophenyl)benzenesulfonamide is sourced from PubChem (CID 106006535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).