N-(4-iodo-2-methylphenyl)-2-methoxy-4-nitrobenzenesulfonamide

C14H13IN2O5S — CID 60533112

IUPACN-(4-iodo-2-methylphenyl)-2-methoxy-4-nitrobenzenesulfonamide
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1ccc(I)cc1C
InChIInChI=1S/C14H13IN2O5S/c1-9-7-10(15)3-5-12(9)16-23(20,21)14-6-4-11(17(18)19)8-13(14)22-2/h3-8,16H,1-2H3
InChIKeyOICUKHKNPZUMAS-UHFFFAOYSA-N
MW448.24 g/mol
LogP3.32
Rot. Bonds5

About N-(4-iodo-2-methylphenyl)-2-methoxy-4-nitrobenzenesulfonamide

N-(4-iodo-2-methylphenyl)-2-methoxy-4-nitrobenzenesulfonamide (PubChem CID 60533112) has the molecular formula C14H13IN2O5S and a molecular weight of 448.24 g/mol. Its IUPAC name is N-(4-iodo-2-methylphenyl)-2-methoxy-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-iodo-2-methylphenyl)-2-methoxy-4-nitrobenzenesulfonamide
PubChem CID60533112
Molecular FormulaC14H13IN2O5S
Molecular Weight448.24 g/mol
Exact Mass447.96
IUPAC NameN-(4-iodo-2-methylphenyl)-2-methoxy-4-nitrobenzenesulfonamide
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1ccc(I)cc1C
InChIInChI=1S/C14H13IN2O5S/c1-9-7-10(15)3-5-12(9)16-23(20,21)14-6-4-11(17(18)19)8-13(14)22-2/h3-8,16H,1-2H3
InChIKeyOICUKHKNPZUMAS-UHFFFAOYSA-N
XLogP3.32
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.24
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-iodo-2-methylphenyl)-2-methoxybenzenesulfonamide
CID 47104373
N-(2,4-difluorophenyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 47062701
N-(2-fluorophenyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 47062690
3,4-dimethyl-N-(2-methyl-4-nitrophenyl)benzenesulfonamide
CID 22774279
N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221
2-fluoro-N-(4-iodo-2-methylphenyl)-4,5-dimethoxybenzenesulfonamide
CID 52575608
N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2920673
N-(4-chloro-2-methylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 21368314
2-methoxy-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3627288
2-methoxy-4-nitro-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 47062695
N-(3-iodophenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 35971820
2-methoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-4-nitrobenzenesulfonamide
CID 55894867

Frequently Asked Questions

What is the IUPAC name of N-(4-iodo-2-methylphenyl)-2-methoxy-4-nitrobenzenesulfonamide?
The IUPAC name of N-(4-iodo-2-methylphenyl)-2-methoxy-4-nitrobenzenesulfonamide (CID 60533112) is N-(4-iodo-2-methylphenyl)-2-methoxy-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-iodo-2-methylphenyl)-2-methoxy-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-iodo-2-methylphenyl)-2-methoxy-4-nitrobenzenesulfonamide is COc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1ccc(I)cc1C.
What is the InChIKey of N-(4-iodo-2-methylphenyl)-2-methoxy-4-nitrobenzenesulfonamide?
The InChIKey is OICUKHKNPZUMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IN2O5S/c1-9-7-10(15)3-5-12(9)16-23(20,21)14-6-4-11(17(18)19)8-13(14)22-2/h3-8,16H,1-2H3.
What are the key properties of N-(4-iodo-2-methylphenyl)-2-methoxy-4-nitrobenzenesulfonamide?
N-(4-iodo-2-methylphenyl)-2-methoxy-4-nitrobenzenesulfonamide has a molecular weight of 448.24 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodo-2-methylphenyl)-2-methoxy-4-nitrobenzenesulfonamide is sourced from PubChem (CID 60533112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).