N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-iodo-4-methoxybenzenesulfonamide

C16H15IN2O4S2 — CID 100540988

IUPACN-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-iodo-4-methoxybenzenesulfonamide
SMILESCCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(OC)c(I)c3)ccc21
InChIInChI=1S/C16H15IN2O4S2/c1-3-19-13-6-4-10(8-15(13)24-16(19)20)18-25(21,22)11-5-7-14(23-2)12(17)9-11/h4-9,18H,3H2,1-2H3
InChIKeyAMELUUYBXOIGRW-UHFFFAOYSA-N
MW490.34 g/mol
LogP3.50
Rot. Bonds5

About N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-iodo-4-methoxybenzenesulfonamide

N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-iodo-4-methoxybenzenesulfonamide (PubChem CID 100540988) has the molecular formula C16H15IN2O4S2 and a molecular weight of 490.34 g/mol. Its IUPAC name is N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-iodo-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-iodo-4-methoxybenzenesulfonamide
PubChem CID100540988
Molecular FormulaC16H15IN2O4S2
Molecular Weight490.34 g/mol
Exact Mass489.95
IUPAC NameN-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-iodo-4-methoxybenzenesulfonamide
SMILESCCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(OC)c(I)c3)ccc21
InChIInChI=1S/C16H15IN2O4S2/c1-3-19-13-6-4-10(8-15(13)24-16(19)20)18-25(21,22)11-5-7-14(23-2)12(17)9-11/h4-9,18H,3H2,1-2H3
InChIKeyAMELUUYBXOIGRW-UHFFFAOYSA-N
XLogP3.50
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide
CID 100548267
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3,4-dimethylbenzenesulfonamide
CID 50744059
3-ethyl-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100725688
3-(azepane-1-carbonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide
CID 100541386
5-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methoxybenzenesulfonamide
CID 50800114
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 100548336
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-fluoro-3-methylbenzenesulfonamide
CID 15990432
3-ethyl-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100725199
3-ethyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide
CID 100500053
N-[4-(cyanomethyl)phenyl]-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100723396
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)methanesulfonamide
CID 100540910
N-(3-chlorophenyl)-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100722674

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-iodo-4-methoxybenzenesulfonamide?
The IUPAC name of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-iodo-4-methoxybenzenesulfonamide (CID 100540988) is N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-iodo-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-iodo-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-iodo-4-methoxybenzenesulfonamide is CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(OC)c(I)c3)ccc21.
What is the InChIKey of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-iodo-4-methoxybenzenesulfonamide?
The InChIKey is AMELUUYBXOIGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN2O4S2/c1-3-19-13-6-4-10(8-15(13)24-16(19)20)18-25(21,22)11-5-7-14(23-2)12(17)9-11/h4-9,18H,3H2,1-2H3.
What are the key properties of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-iodo-4-methoxybenzenesulfonamide?
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-iodo-4-methoxybenzenesulfonamide has a molecular weight of 490.34 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-iodo-4-methoxybenzenesulfonamide is sourced from PubChem (CID 100540988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).