N-[2-(4-chlorophenyl)-2-iodo-1-(4-methylphenyl)sulfonylethenyl]formamide

C16H13ClINO3S — CID 173440138

IUPACN-[2-(4-chlorophenyl)-2-iodo-1-(4-methylphenyl)sulfonylethenyl]formamide
SMILESCc1ccc(S(=O)(=O)C(NC=O)=C(I)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H13ClINO3S/c1-11-2-8-14(9-3-11)23(21,22)16(19-10-20)15(18)12-4-6-13(17)7-5-12/h2-10H,1H3,(H,19,20)
InChIKeyVLJPWMPUCYDVBT-UHFFFAOYSA-N
MW461.71 g/mol
LogP3.93
Rot. Bonds5

About N-[2-(4-chlorophenyl)-2-iodo-1-(4-methylphenyl)sulfonylethenyl]formamide

N-[2-(4-chlorophenyl)-2-iodo-1-(4-methylphenyl)sulfonylethenyl]formamide (PubChem CID 173440138) has the molecular formula C16H13ClINO3S and a molecular weight of 461.71 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-2-iodo-1-(4-methylphenyl)sulfonylethenyl]formamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-2-iodo-1-(4-methylphenyl)sulfonylethenyl]formamide
PubChem CID173440138
Molecular FormulaC16H13ClINO3S
Molecular Weight461.71 g/mol
Exact Mass460.93
IUPAC NameN-[2-(4-chlorophenyl)-2-iodo-1-(4-methylphenyl)sulfonylethenyl]formamide
SMILESCc1ccc(S(=O)(=O)C(NC=O)=C(I)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H13ClINO3S/c1-11-2-8-14(9-3-11)23(21,22)16(19-10-20)15(18)12-4-6-13(17)7-5-12/h2-10H,1H3,(H,19,20)
InChIKeyVLJPWMPUCYDVBT-UHFFFAOYSA-N
XLogP3.93
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.71
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-2-iodo-1-(4-methylphenyl)sulfonylethenyl]formamide?
The IUPAC name of N-[2-(4-chlorophenyl)-2-iodo-1-(4-methylphenyl)sulfonylethenyl]formamide (CID 173440138) is N-[2-(4-chlorophenyl)-2-iodo-1-(4-methylphenyl)sulfonylethenyl]formamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-2-iodo-1-(4-methylphenyl)sulfonylethenyl]formamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-2-iodo-1-(4-methylphenyl)sulfonylethenyl]formamide is Cc1ccc(S(=O)(=O)C(NC=O)=C(I)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)-2-iodo-1-(4-methylphenyl)sulfonylethenyl]formamide?
The InChIKey is VLJPWMPUCYDVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClINO3S/c1-11-2-8-14(9-3-11)23(21,22)16(19-10-20)15(18)12-4-6-13(17)7-5-12/h2-10H,1H3,(H,19,20).
What are the key properties of N-[2-(4-chlorophenyl)-2-iodo-1-(4-methylphenyl)sulfonylethenyl]formamide?
N-[2-(4-chlorophenyl)-2-iodo-1-(4-methylphenyl)sulfonylethenyl]formamide has a molecular weight of 461.71 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-2-iodo-1-(4-methylphenyl)sulfonylethenyl]formamide is sourced from PubChem (CID 173440138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).