N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-3-iodo-4-methoxybenzenesulfonamide

C21H21IN2O7S2 — CID 126412231

IUPACN-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-3-iodo-4-methoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(I)c3)cc2)c1
InChIInChI=1S/C21H21IN2O7S2/c1-29-15-6-10-21(31-3)19(12-15)24-32(25,26)16-7-4-14(5-8-16)23-33(27,28)17-9-11-20(30-2)18(22)13-17/h4-13,23-24H,1-3H3
InChIKeyAHNGWEXPNMHEFR-UHFFFAOYSA-N
MW604.44 g/mol
LogP3.92
Rot. Bonds9

About N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-3-iodo-4-methoxybenzenesulfonamide

N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-3-iodo-4-methoxybenzenesulfonamide (PubChem CID 126412231) has the molecular formula C21H21IN2O7S2 and a molecular weight of 604.44 g/mol. Its IUPAC name is N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-3-iodo-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-3-iodo-4-methoxybenzenesulfonamide
PubChem CID126412231
Molecular FormulaC21H21IN2O7S2
Molecular Weight604.44 g/mol
Exact Mass603.98
IUPAC NameN-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-3-iodo-4-methoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(I)c3)cc2)c1
InChIInChI=1S/C21H21IN2O7S2/c1-29-15-6-10-21(31-3)19(12-15)24-32(25,26)16-7-4-14(5-8-16)23-33(27,28)17-9-11-20(30-2)18(22)13-17/h4-13,23-24H,1-3H3
InChIKeyAHNGWEXPNMHEFR-UHFFFAOYSA-N
XLogP3.92
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.44
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-iodo-4-methoxybenzenesulfonamide
CID 4647727
3-iodo-4-methoxy-N-(2-methoxyphenyl)benzenesulfonamide
CID 1289218
N-(2,5-dimethoxyphenyl)-3,5-dimethoxybenzenesulfonamide
CID 24989180
N-(2,5-dimethoxyphenyl)naphthalene-2-sulfonamide
CID 823335
4-[(2,5-dimethoxyphenyl)sulfamoyl]benzoate
CID 4060147
N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide
CID 21367365
N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-3-iodobenzamide
CID 100513297
4-(aminomethyl)-N-(2,5-dimethoxyphenyl)benzenesulfonamide;hydrochloride
CID 172999625
4-methoxy-1-N,3-N-bis(4-methoxyphenyl)benzene-1,3-disulfonamide
CID 3106646
3-iodo-4-methoxy-N-[4-(pyridin-3-ylsulfamoyl)phenyl]benzenesulfonamide
CID 99940779
3-(benzenesulfonamido)-N-(4-bromophenyl)-4-methoxybenzenesulfonamide
CID 26982440
[3-[4-[(2,5-dimethoxyphenyl)sulfamoyl]anilino]-3-oxoprop-1-ynyl] thiohypoiodite
CID 142489776

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-3-iodo-4-methoxybenzenesulfonamide?
The IUPAC name of N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-3-iodo-4-methoxybenzenesulfonamide (CID 126412231) is N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-3-iodo-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-3-iodo-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-3-iodo-4-methoxybenzenesulfonamide is COc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(I)c3)cc2)c1.
What is the InChIKey of N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-3-iodo-4-methoxybenzenesulfonamide?
The InChIKey is AHNGWEXPNMHEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21IN2O7S2/c1-29-15-6-10-21(31-3)19(12-15)24-32(25,26)16-7-4-14(5-8-16)23-33(27,28)17-9-11-20(30-2)18(22)13-17/h4-13,23-24H,1-3H3.
What are the key properties of N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-3-iodo-4-methoxybenzenesulfonamide?
N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-3-iodo-4-methoxybenzenesulfonamide has a molecular weight of 604.44 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-3-iodo-4-methoxybenzenesulfonamide is sourced from PubChem (CID 126412231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).