3-iodo-4-methoxy-N-[4-(pyridin-3-ylsulfamoyl)phenyl]benzenesulfonamide

C18H16IN3O5S2 — CID 99940779

IUPAC3-iodo-4-methoxy-N-[4-(pyridin-3-ylsulfamoyl)phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1I
InChIInChI=1S/C18H16IN3O5S2/c1-27-18-9-8-16(11-17(18)19)29(25,26)21-13-4-6-15(7-5-13)28(23,24)22-14-3-2-10-20-12-14/h2-12,21-22H,1H3
InChIKeyPKOQRQSXAKGJDN-UHFFFAOYSA-N
MW545.38 g/mol
LogP3.30
Rot. Bonds7

About 3-iodo-4-methoxy-N-[4-(pyridin-3-ylsulfamoyl)phenyl]benzenesulfonamide

3-iodo-4-methoxy-N-[4-(pyridin-3-ylsulfamoyl)phenyl]benzenesulfonamide (PubChem CID 99940779) has the molecular formula C18H16IN3O5S2 and a molecular weight of 545.38 g/mol. Its IUPAC name is 3-iodo-4-methoxy-N-[4-(pyridin-3-ylsulfamoyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-iodo-4-methoxy-N-[4-(pyridin-3-ylsulfamoyl)phenyl]benzenesulfonamide
PubChem CID99940779
Molecular FormulaC18H16IN3O5S2
Molecular Weight545.38 g/mol
Exact Mass544.96
IUPAC Name3-iodo-4-methoxy-N-[4-(pyridin-3-ylsulfamoyl)phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1I
InChIInChI=1S/C18H16IN3O5S2/c1-27-18-9-8-16(11-17(18)19)29(25,26)21-13-4-6-15(7-5-13)28(23,24)22-14-3-2-10-20-12-14/h2-12,21-22H,1H3
InChIKeyPKOQRQSXAKGJDN-UHFFFAOYSA-N
XLogP3.30
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.38
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-methoxy-N-pyridin-3-ylbenzenesulfonamide
CID 29275645
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-iodo-4-methoxybenzenesulfonamide
CID 4647727
2,6-dimethoxy-N-[4-(pyridin-3-ylsulfamoyl)phenyl]benzamide
CID 28578712
N-(3,4-dimethoxyphenyl)pyridine-3-sulfonamide
CID 25048223
N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]phenyl]-3-iodo-4-methoxybenzenesulfonamide
CID 126412231
2-methoxy-N-[4-(pyridin-3-ylsulfamoyl)phenyl]benzamide
CID 92646313
2,4,6-trimethyl-N-[4-(pyridin-3-ylsulfamoyl)phenyl]benzenesulfonamide
CID 92646116
2-methoxy-4,5-dimethyl-N-pyridin-3-ylbenzenesulfonamide
CID 6472703
N-(3-chloro-4-methoxyphenyl)pyridine-3-sulfonamide
CID 110865835
3-iodo-4-methoxy-N-(2-methoxyphenyl)benzenesulfonamide
CID 1289218
N-(4-butylphenyl)-3-iodo-4-methoxybenzenesulfonamide
CID 2975745
N-pyridin-3-ylnaphthalene-2-sulfonamide
CID 849014

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methoxy-N-[4-(pyridin-3-ylsulfamoyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-iodo-4-methoxy-N-[4-(pyridin-3-ylsulfamoyl)phenyl]benzenesulfonamide (CID 99940779) is 3-iodo-4-methoxy-N-[4-(pyridin-3-ylsulfamoyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-iodo-4-methoxy-N-[4-(pyridin-3-ylsulfamoyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-iodo-4-methoxy-N-[4-(pyridin-3-ylsulfamoyl)phenyl]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1I.
What is the InChIKey of 3-iodo-4-methoxy-N-[4-(pyridin-3-ylsulfamoyl)phenyl]benzenesulfonamide?
The InChIKey is PKOQRQSXAKGJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16IN3O5S2/c1-27-18-9-8-16(11-17(18)19)29(25,26)21-13-4-6-15(7-5-13)28(23,24)22-14-3-2-10-20-12-14/h2-12,21-22H,1H3.
What are the key properties of 3-iodo-4-methoxy-N-[4-(pyridin-3-ylsulfamoyl)phenyl]benzenesulfonamide?
3-iodo-4-methoxy-N-[4-(pyridin-3-ylsulfamoyl)phenyl]benzenesulfonamide has a molecular weight of 545.38 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methoxy-N-[4-(pyridin-3-ylsulfamoyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 99940779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).