N-(1,1-dioxothian-4-yl)-2-iodo-1-(1,2,2-trifluoroethyl)indol-4-amine

C15H16F3IN2O2S — CID 175459672

IUPACN-(1,1-dioxothian-4-yl)-2-iodo-1-(1,2,2-trifluoroethyl)indol-4-amine
SMILESO=S1(=O)CCC(Nc2cccc3c2cc(I)n3C(F)C(F)F)CC1
InChIInChI=1S/C15H16F3IN2O2S/c16-14(17)15(18)21-12-3-1-2-11(10(12)8-13(21)19)20-9-4-6-24(22,23)7-5-9/h1-3,8-9,14-15,20H,4-7H2
InChIKeyWZNWSEYSEWCGDV-UHFFFAOYSA-N
MW472.27 g/mol
LogP3.97
Rot. Bonds4

About N-(1,1-dioxothian-4-yl)-2-iodo-1-(1,2,2-trifluoroethyl)indol-4-amine

N-(1,1-dioxothian-4-yl)-2-iodo-1-(1,2,2-trifluoroethyl)indol-4-amine (PubChem CID 175459672) has the molecular formula C15H16F3IN2O2S and a molecular weight of 472.27 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-2-iodo-1-(1,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-2-iodo-1-(1,2,2-trifluoroethyl)indol-4-amine
PubChem CID175459672
Molecular FormulaC15H16F3IN2O2S
Molecular Weight472.27 g/mol
Exact Mass471.99
IUPAC NameN-(1,1-dioxothian-4-yl)-2-iodo-1-(1,2,2-trifluoroethyl)indol-4-amine
SMILESO=S1(=O)CCC(Nc2cccc3c2cc(I)n3C(F)C(F)F)CC1
InChIInChI=1S/C15H16F3IN2O2S/c16-14(17)15(18)21-12-3-1-2-11(10(12)8-13(21)19)20-9-4-6-24(22,23)7-5-9/h1-3,8-9,14-15,20H,4-7H2
InChIKeyWZNWSEYSEWCGDV-UHFFFAOYSA-N
XLogP3.97
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.27
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-2-iodo-1-(1,2,2-trifluoroethyl)indol-4-amine?
The IUPAC name of N-(1,1-dioxothian-4-yl)-2-iodo-1-(1,2,2-trifluoroethyl)indol-4-amine (CID 175459672) is N-(1,1-dioxothian-4-yl)-2-iodo-1-(1,2,2-trifluoroethyl)indol-4-amine.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-2-iodo-1-(1,2,2-trifluoroethyl)indol-4-amine?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-2-iodo-1-(1,2,2-trifluoroethyl)indol-4-amine is O=S1(=O)CCC(Nc2cccc3c2cc(I)n3C(F)C(F)F)CC1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-2-iodo-1-(1,2,2-trifluoroethyl)indol-4-amine?
The InChIKey is WZNWSEYSEWCGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3IN2O2S/c16-14(17)15(18)21-12-3-1-2-11(10(12)8-13(21)19)20-9-4-6-24(22,23)7-5-9/h1-3,8-9,14-15,20H,4-7H2.
What are the key properties of N-(1,1-dioxothian-4-yl)-2-iodo-1-(1,2,2-trifluoroethyl)indol-4-amine?
N-(1,1-dioxothian-4-yl)-2-iodo-1-(1,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 472.27 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-2-iodo-1-(1,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 175459672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).