2-iodo-N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]benzamide

C17H15IN4O3S2 — CID 1248365

IUPAC2-iodo-N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(S(=O)(=O)NCc2nnc(NC(=O)c3ccccc3I)s2)cc1
InChIInChI=1S/C17H15IN4O3S2/c1-11-6-8-12(9-7-11)27(24,25)19-10-15-21-22-17(26-15)20-16(23)13-4-2-3-5-14(13)18/h2-9,19H,10H2,1H3,(H,20,22,23)
InChIKeyRVUOAMROJLFZLR-UHFFFAOYSA-N
MW514.37 g/mol
LogP3.18
Rot. Bonds6

About 2-iodo-N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]benzamide

2-iodo-N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 1248365) has the molecular formula C17H15IN4O3S2 and a molecular weight of 514.37 g/mol. Its IUPAC name is 2-iodo-N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID1248365
Molecular FormulaC17H15IN4O3S2
Molecular Weight514.37 g/mol
Exact Mass513.96
IUPAC Name2-iodo-N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(S(=O)(=O)NCc2nnc(NC(=O)c3ccccc3I)s2)cc1
InChIInChI=1S/C17H15IN4O3S2/c1-11-6-8-12(9-7-11)27(24,25)19-10-15-21-22-17(26-15)20-16(23)13-4-2-3-5-14(13)18/h2-9,19H,10H2,1H3,(H,20,22,23)
InChIKeyRVUOAMROJLFZLR-UHFFFAOYSA-N
XLogP3.18
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.37
LogP ≤ 53.18
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

N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 3983907
4-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfonamide
CID 110870208
N-(5-hexyl-1,3,4-thiadiazol-2-yl)-2-iodobenzamide
CID 3099838
2-[(4-methylphenyl)sulfonylamino]-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4276610
N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17193287
N-[[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-4-methylbenzenesulfonamide
CID 102500654
2-[(4-methylphenyl)sulfonylamino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 671679
2-iodo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 1087655
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-methylbenzoyl)amino]benzamide
CID 17311355
2-[(4-methylphenyl)sulfonylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 45006642
4-acetamido-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17193282
4-methoxy-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17193090

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-iodo-N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 1248365) is 2-iodo-N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-iodo-N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-iodo-N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccc(S(=O)(=O)NCc2nnc(NC(=O)c3ccccc3I)s2)cc1.
What is the InChIKey of 2-iodo-N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is RVUOAMROJLFZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IN4O3S2/c1-11-6-8-12(9-7-11)27(24,25)19-10-15-21-22-17(26-15)20-16(23)13-4-2-3-5-14(13)18/h2-9,19H,10H2,1H3,(H,20,22,23).
What are the key properties of 2-iodo-N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]benzamide?
2-iodo-N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 514.37 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 1248365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).