N-[(1R)-1-[4-(4-iodophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide

C22H19IN4O2S2 — CID 139248554

IUPACN-[(1R)-1-[4-(4-iodophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
SMILESO=S(=O)(N[C@H](Cc1ccccc1)c1n[nH]c(=S)n1-c1ccc(I)cc1)c1ccccc1
InChIInChI=1S/C22H19IN4O2S2/c23-17-11-13-18(14-12-17)27-21(24-25-22(27)30)20(15-16-7-3-1-4-8-16)26-31(28,29)19-9-5-2-6-10-19/h1-14,20,26H,15H2,(H,25,30)/t20-/m1/s1
InChIKeyRXEQQOVOASSFLE-HXUWFJFHSA-N
MW562.46 g/mol
LogP4.80
Rot. Bonds7

About N-[(1R)-1-[4-(4-iodophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide

N-[(1R)-1-[4-(4-iodophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide (PubChem CID 139248554) has the molecular formula C22H19IN4O2S2 and a molecular weight of 562.46 g/mol. Its IUPAC name is N-[(1R)-1-[4-(4-iodophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-(4-iodophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
PubChem CID139248554
Molecular FormulaC22H19IN4O2S2
Molecular Weight562.46 g/mol
Exact Mass562.00
IUPAC NameN-[(1R)-1-[4-(4-iodophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
SMILESO=S(=O)(N[C@H](Cc1ccccc1)c1n[nH]c(=S)n1-c1ccc(I)cc1)c1ccccc1
InChIInChI=1S/C22H19IN4O2S2/c23-17-11-13-18(14-12-17)27-21(24-25-22(27)30)20(15-16-7-3-1-4-8-16)26-31(28,29)19-9-5-2-6-10-19/h1-14,20,26H,15H2,(H,25,30)/t20-/m1/s1
InChIKeyRXEQQOVOASSFLE-HXUWFJFHSA-N
XLogP4.80
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.46
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-(4-iodophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide?
The IUPAC name of N-[(1R)-1-[4-(4-iodophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide (CID 139248554) is N-[(1R)-1-[4-(4-iodophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-[4-(4-iodophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide?
The canonical SMILES for N-[(1R)-1-[4-(4-iodophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide is O=S(=O)(N[C@H](Cc1ccccc1)c1n[nH]c(=S)n1-c1ccc(I)cc1)c1ccccc1.
What is the InChIKey of N-[(1R)-1-[4-(4-iodophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide?
The InChIKey is RXEQQOVOASSFLE-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H19IN4O2S2/c23-17-11-13-18(14-12-17)27-21(24-25-22(27)30)20(15-16-7-3-1-4-8-16)26-31(28,29)19-9-5-2-6-10-19/h1-14,20,26H,15H2,(H,25,30)/t20-/m1/s1.
What are the key properties of N-[(1R)-1-[4-(4-iodophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide?
N-[(1R)-1-[4-(4-iodophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide has a molecular weight of 562.46 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-(4-iodophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 139248554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).