N-(4-chloro-2-iodophenyl)-2-deuterio-1,3-benzothiazole-6-sulfonamide

C13H8ClIN2O2S2 — CID 146309108

IUPACN-(4-chloro-2-iodophenyl)-2-deuterio-1,3-benzothiazole-6-sulfonamide
SMILES[2H]c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3I)cc2s1
InChIInChI=1S/C13H8ClIN2O2S2/c14-8-1-3-11(10(15)5-8)17-21(18,19)9-2-4-12-13(6-9)20-7-16-12/h1-7,17H/i7D
InChIKeyILOZGGRPYUTYCT-WHRKIXHSSA-N
MW451.72 g/mol
LogP4.36
Rot. Bonds3

About N-(4-chloro-2-iodophenyl)-2-deuterio-1,3-benzothiazole-6-sulfonamide

N-(4-chloro-2-iodophenyl)-2-deuterio-1,3-benzothiazole-6-sulfonamide (PubChem CID 146309108) has the molecular formula C13H8ClIN2O2S2 and a molecular weight of 451.72 g/mol. Its IUPAC name is N-(4-chloro-2-iodophenyl)-2-deuterio-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-(4-chloro-2-iodophenyl)-2-deuterio-1,3-benzothiazole-6-sulfonamide
PubChem CID146309108
Molecular FormulaC13H8ClIN2O2S2
Molecular Weight451.72 g/mol
Exact Mass450.88
IUPAC NameN-(4-chloro-2-iodophenyl)-2-deuterio-1,3-benzothiazole-6-sulfonamide
SMILES[2H]c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3I)cc2s1
InChIInChI=1S/C13H8ClIN2O2S2/c14-8-1-3-11(10(15)5-8)17-21(18,19)9-2-4-12-13(6-9)20-7-16-12/h1-7,17H/i7D
InChIKeyILOZGGRPYUTYCT-WHRKIXHSSA-N
XLogP4.36
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.72
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-iodophenyl)-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107626835
4-acetyl-N-(4-chloro-2-iodophenyl)benzenesulfonamide
CID 103763982
N-(4-chloro-2-iodophenyl)-2-(methylamino)pyrimidine-5-sulfonamide
CID 107630680
4-amino-N-(4-chloro-2-iodophenyl)-3-methylbenzenesulfonamide
CID 107624554
N-(4-chloro-2-iodophenyl)-5-fluoropyridine-3-sulfonamide
CID 103763977
4-(bromomethyl)-N-(4-chloro-2-iodophenyl)benzenesulfonamide
CID 107629608
N-(4-chloro-2-iodophenyl)-4-methoxybenzenesulfonamide
CID 103764001
methyl 5-[(4-chloro-2-iodophenyl)sulfamoyl]-1,3-thiazole-4-carboxylate
CID 107624866
N-(4-chloro-2-iodophenyl)-2-methyl-1H-imidazole-5-sulfonamide
CID 113257304
3-bromo-N-(4-chloro-2-iodophenyl)thiophene-2-sulfonamide
CID 107629908
3,4-difluoro-N-(4-fluoro-2-iodophenyl)benzenesulfonamide
CID 79766974
4-tert-butylbenzenesulfonyl chloride;4-tert-butyl-N-(4-chloro-2-iodophenyl)benzenesulfonamide;4-chloro-2-iodoaniline
CID 159766624

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-iodophenyl)-2-deuterio-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-(4-chloro-2-iodophenyl)-2-deuterio-1,3-benzothiazole-6-sulfonamide (CID 146309108) is N-(4-chloro-2-iodophenyl)-2-deuterio-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-(4-chloro-2-iodophenyl)-2-deuterio-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-(4-chloro-2-iodophenyl)-2-deuterio-1,3-benzothiazole-6-sulfonamide is [2H]c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3I)cc2s1.
What is the InChIKey of N-(4-chloro-2-iodophenyl)-2-deuterio-1,3-benzothiazole-6-sulfonamide?
The InChIKey is ILOZGGRPYUTYCT-WHRKIXHSSA-N. The full InChI is InChI=1S/C13H8ClIN2O2S2/c14-8-1-3-11(10(15)5-8)17-21(18,19)9-2-4-12-13(6-9)20-7-16-12/h1-7,17H/i7D.
What are the key properties of N-(4-chloro-2-iodophenyl)-2-deuterio-1,3-benzothiazole-6-sulfonamide?
N-(4-chloro-2-iodophenyl)-2-deuterio-1,3-benzothiazole-6-sulfonamide has a molecular weight of 451.72 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-iodophenyl)-2-deuterio-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 146309108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).