4-iodo-N-(4-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide

C14H11IN2O3S2 — CID 3376104

IUPAC4-iodo-N-(4-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide
SMILESCOc1cccc2sc(NS(=O)(=O)c3ccc(I)cc3)nc12
InChIInChI=1S/C14H11IN2O3S2/c1-20-11-3-2-4-12-13(11)16-14(21-12)17-22(18,19)10-7-5-9(15)6-8-10/h2-8H,1H3,(H,16,17)
InChIKeyLSGHZDZCGJAFOQ-UHFFFAOYSA-N
MW446.29 g/mol
LogP3.71
Rot. Bonds4

About 4-iodo-N-(4-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide

4-iodo-N-(4-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide (PubChem CID 3376104) has the molecular formula C14H11IN2O3S2 and a molecular weight of 446.29 g/mol. Its IUPAC name is 4-iodo-N-(4-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-iodo-N-(4-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide
PubChem CID3376104
Molecular FormulaC14H11IN2O3S2
Molecular Weight446.29 g/mol
Exact Mass445.93
IUPAC Name4-iodo-N-(4-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide
SMILESCOc1cccc2sc(NS(=O)(=O)c3ccc(I)cc3)nc12
InChIInChI=1S/C14H11IN2O3S2/c1-20-11-3-2-4-12-13(11)16-14(21-12)17-22(18,19)10-7-5-9(15)6-8-10/h2-8H,1H3,(H,16,17)
InChIKeyLSGHZDZCGJAFOQ-UHFFFAOYSA-N
XLogP3.71
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.29
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-(4-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-iodo-N-(4-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide (CID 3376104) is 4-iodo-N-(4-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-iodo-N-(4-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-iodo-N-(4-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide is COc1cccc2sc(NS(=O)(=O)c3ccc(I)cc3)nc12.
What is the InChIKey of 4-iodo-N-(4-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide?
The InChIKey is LSGHZDZCGJAFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IN2O3S2/c1-20-11-3-2-4-12-13(11)16-14(21-12)17-22(18,19)10-7-5-9(15)6-8-10/h2-8H,1H3,(H,16,17).
What are the key properties of 4-iodo-N-(4-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide?
4-iodo-N-(4-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide has a molecular weight of 446.29 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-(4-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 3376104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).