N-[[5-(phenylsulfamoyl)thiophen-2-yl]methyl]-1λ3-iodacyclohepta-1,2,4,6-tetraene-4-carboxamide

C18H15IN2O3S2 — CID 176526167

IUPACN-[[5-(phenylsulfamoyl)thiophen-2-yl]methyl]-1λ3-iodacyclohepta-1,2,4,6-tetraene-4-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)Nc2ccccc2)s1)C1=CC=CI=C=C1
InChIInChI=1S/C18H15IN2O3S2/c22-18(14-5-4-11-19-12-10-14)20-13-16-8-9-17(25-16)26(23,24)21-15-6-2-1-3-7-15/h1-11,21H,13H2,(H,20,22)
InChIKeyPYBJUCHKFZFRTC-UHFFFAOYSA-N
MW498.37 g/mol
LogP3.55
Rot. Bonds6

About N-[[5-(phenylsulfamoyl)thiophen-2-yl]methyl]-1λ3-iodacyclohepta-1,2,4,6-tetraene-4-carboxamide

N-[[5-(phenylsulfamoyl)thiophen-2-yl]methyl]-1λ3-iodacyclohepta-1,2,4,6-tetraene-4-carboxamide (PubChem CID 176526167) has the molecular formula C18H15IN2O3S2 and a molecular weight of 498.37 g/mol. Its IUPAC name is N-[[5-(phenylsulfamoyl)thiophen-2-yl]methyl]-1λ3-iodacyclohepta-1,2,4,6-tetraene-4-carboxamide.

Molecular Properties

Compound NameN-[[5-(phenylsulfamoyl)thiophen-2-yl]methyl]-1λ3-iodacyclohepta-1,2,4,6-tetraene-4-carboxamide
PubChem CID176526167
Molecular FormulaC18H15IN2O3S2
Molecular Weight498.37 g/mol
Exact Mass497.96
IUPAC NameN-[[5-(phenylsulfamoyl)thiophen-2-yl]methyl]-1λ3-iodacyclohepta-1,2,4,6-tetraene-4-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)Nc2ccccc2)s1)C1=CC=CI=C=C1
InChIInChI=1S/C18H15IN2O3S2/c22-18(14-5-4-11-19-12-10-14)20-13-16-8-9-17(25-16)26(23,24)21-15-6-2-1-3-7-15/h1-11,21H,13H2,(H,20,22)
InChIKeyPYBJUCHKFZFRTC-UHFFFAOYSA-N
XLogP3.55
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(phenylsulfamoyl)thiophen-2-yl]methyl]benzamide
CID 2823706
N-[[5-[(4-methylphenyl)sulfamoyl]thiophen-2-yl]methyl]acetamide
CID 16553822
5-(2-aminoethyl)-N-phenylthiophene-2-sulfonamide
CID 43520785
methyl 4-[[5-(benzamidomethyl)thiophen-2-yl]sulfonylamino]-2-hydroxybenzoate
CID 71612287
N-[[5-[(4-butan-2-ylphenyl)sulfamoyl]thiophen-2-yl]methyl]acetamide
CID 16553889
4-(benzenesulfonamido)-N-[(5-chlorothiophen-2-yl)methyl]benzamide
CID 32831454
N-[[5-(cyclohexylsulfamoyl)thiophen-2-yl]methyl]benzamide
CID 2823724
N-[[5-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide
CID 16553917
ethyl 4-[[5-(acetamidomethyl)thiophen-2-yl]sulfonylamino]benzoate
CID 16553849
N-[[5-(methylsulfamoyl)thiophen-2-yl]methyl]pyridine-2-carboxamide
CID 47135355
N-(3-iodophenyl)-5-(methylaminomethyl)thiophene-2-sulfonamide
CID 106029311
N-[[5-[[4-(4-amino-4H-furo[2,3-d]pyrimidin-3-yl)phenyl]sulfamoyl]thiophen-2-yl]methyl]benzamide
CID 69210192

Frequently Asked Questions

What is the IUPAC name of N-[[5-(phenylsulfamoyl)thiophen-2-yl]methyl]-1λ3-iodacyclohepta-1,2,4,6-tetraene-4-carboxamide?
The IUPAC name of N-[[5-(phenylsulfamoyl)thiophen-2-yl]methyl]-1λ3-iodacyclohepta-1,2,4,6-tetraene-4-carboxamide (CID 176526167) is N-[[5-(phenylsulfamoyl)thiophen-2-yl]methyl]-1λ3-iodacyclohepta-1,2,4,6-tetraene-4-carboxamide.
What is the SMILES notation for N-[[5-(phenylsulfamoyl)thiophen-2-yl]methyl]-1λ3-iodacyclohepta-1,2,4,6-tetraene-4-carboxamide?
The canonical SMILES for N-[[5-(phenylsulfamoyl)thiophen-2-yl]methyl]-1λ3-iodacyclohepta-1,2,4,6-tetraene-4-carboxamide is O=C(NCc1ccc(S(=O)(=O)Nc2ccccc2)s1)C1=CC=CI=C=C1.
What is the InChIKey of N-[[5-(phenylsulfamoyl)thiophen-2-yl]methyl]-1λ3-iodacyclohepta-1,2,4,6-tetraene-4-carboxamide?
The InChIKey is PYBJUCHKFZFRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15IN2O3S2/c22-18(14-5-4-11-19-12-10-14)20-13-16-8-9-17(25-16)26(23,24)21-15-6-2-1-3-7-15/h1-11,21H,13H2,(H,20,22).
What are the key properties of N-[[5-(phenylsulfamoyl)thiophen-2-yl]methyl]-1λ3-iodacyclohepta-1,2,4,6-tetraene-4-carboxamide?
N-[[5-(phenylsulfamoyl)thiophen-2-yl]methyl]-1λ3-iodacyclohepta-1,2,4,6-tetraene-4-carboxamide has a molecular weight of 498.37 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(phenylsulfamoyl)thiophen-2-yl]methyl]-1λ3-iodacyclohepta-1,2,4,6-tetraene-4-carboxamide is sourced from PubChem (CID 176526167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).