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

C13H12ClIN2O2S — CID 106029582

IUPAC5-(aminomethyl)-2-chloro-N-(4-iodophenyl)benzenesulfonamide
SMILESNCc1ccc(Cl)c(S(=O)(=O)Nc2ccc(I)cc2)c1
InChIInChI=1S/C13H12ClIN2O2S/c14-12-6-1-9(8-16)7-13(12)20(18,19)17-11-4-2-10(15)3-5-11/h1-7,17H,8,16H2
InChIKeyZKNNMJJZRJVCQO-UHFFFAOYSA-N
MW422.68 g/mol
LogP3.20
Rot. Bonds4

About 5-(aminomethyl)-2-chloro-N-(4-iodophenyl)benzenesulfonamide

5-(aminomethyl)-2-chloro-N-(4-iodophenyl)benzenesulfonamide (PubChem CID 106029582) has the molecular formula C13H12ClIN2O2S and a molecular weight of 422.68 g/mol. Its IUPAC name is 5-(aminomethyl)-2-chloro-N-(4-iodophenyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-2-chloro-N-(4-iodophenyl)benzenesulfonamide
PubChem CID106029582
Molecular FormulaC13H12ClIN2O2S
Molecular Weight422.68 g/mol
Exact Mass421.94
IUPAC Name5-(aminomethyl)-2-chloro-N-(4-iodophenyl)benzenesulfonamide
SMILESNCc1ccc(Cl)c(S(=O)(=O)Nc2ccc(I)cc2)c1
InChIInChI=1S/C13H12ClIN2O2S/c14-12-6-1-9(8-16)7-13(12)20(18,19)17-11-4-2-10(15)3-5-11/h1-7,17H,8,16H2
InChIKeyZKNNMJJZRJVCQO-UHFFFAOYSA-N
XLogP3.20
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.68
LogP ≤ 53.20
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-(3,4-dichlorophenyl)benzenesulfonamide
CID 106059474
5-(aminomethyl)-2-chloro-N-(2-chloro-4-iodophenyl)benzenesulfonamide
CID 106006581
5-(aminomethyl)-2-chloro-N-(3,5-dichlorophenyl)benzenesulfonamide
CID 106058925
5-(aminomethyl)-2-chloro-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102915813
5-(aminomethyl)-2-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 106031342
N-[3-(aminomethyl)phenyl]-2-chlorobenzenesulfonamide
CID 63254779
4-(aminomethyl)-2-bromo-N-(2-chloro-4-iodophenyl)benzenesulfonamide
CID 106006535
4-(aminomethyl)-2-fluoro-N-(4-fluorophenyl)benzenesulfonamide
CID 106061759
2,5-dichloro-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 3841445
4-(aminomethyl)-N-(3-chloro-4-methylphenyl)-2-fluorobenzenesulfonamide
CID 106039463
5-(aminomethyl)-2-chloro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzenesulfonamide
CID 79361372
5-(aminomethyl)-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide
CID 28717561

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-chloro-N-(4-iodophenyl)benzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-2-chloro-N-(4-iodophenyl)benzenesulfonamide (CID 106029582) is 5-(aminomethyl)-2-chloro-N-(4-iodophenyl)benzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-2-chloro-N-(4-iodophenyl)benzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-2-chloro-N-(4-iodophenyl)benzenesulfonamide is NCc1ccc(Cl)c(S(=O)(=O)Nc2ccc(I)cc2)c1.
What is the InChIKey of 5-(aminomethyl)-2-chloro-N-(4-iodophenyl)benzenesulfonamide?
The InChIKey is ZKNNMJJZRJVCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClIN2O2S/c14-12-6-1-9(8-16)7-13(12)20(18,19)17-11-4-2-10(15)3-5-11/h1-7,17H,8,16H2.
What are the key properties of 5-(aminomethyl)-2-chloro-N-(4-iodophenyl)benzenesulfonamide?
5-(aminomethyl)-2-chloro-N-(4-iodophenyl)benzenesulfonamide has a molecular weight of 422.68 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-chloro-N-(4-iodophenyl)benzenesulfonamide is sourced from PubChem (CID 106029582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).