2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzonitrile

C21H21F2IN2O3S — CID 58196949

IUPAC2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzonitrile
SMILESN#Cc1c(Cc2ccc(I)cc2F)cc(F)cc1OCCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C21H21F2IN2O3S/c22-17-11-16(10-15-2-3-18(24)13-20(15)23)19(14-25)21(12-17)29-7-1-4-26-5-8-30(27,28)9-6-26/h2-3,11-13H,1,4-10H2
InChIKeyXDRIVARWQAZNFQ-UHFFFAOYSA-N
MW546.38 g/mol
LogP3.53
Rot. Bonds7

About 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzonitrile

2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzonitrile (PubChem CID 58196949) has the molecular formula C21H21F2IN2O3S and a molecular weight of 546.38 g/mol. Its IUPAC name is 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzonitrile
PubChem CID58196949
Molecular FormulaC21H21F2IN2O3S
Molecular Weight546.38 g/mol
Exact Mass546.03
IUPAC Name2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzonitrile
SMILESN#Cc1c(Cc2ccc(I)cc2F)cc(F)cc1OCCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C21H21F2IN2O3S/c22-17-11-16(10-15-2-3-18(24)13-20(15)23)19(14-25)21(12-17)29-7-1-4-26-5-8-30(27,28)9-6-26/h2-3,11-13H,1,4-10H2
InChIKeyXDRIVARWQAZNFQ-UHFFFAOYSA-N
XLogP3.53
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[2-[2-cyano-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]ethyl]piperidine-1-carboxylate
CID 58146021
4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzonitrile
CID 43581427
4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide
CID 58145897
2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]aniline
CID 43581114
4-[3-[4-[3-(4-cyano-2-fluorophenoxy)propyl]piperazin-1-yl]propoxy]-3-fluorobenzonitrile
CID 67135650
5-iodo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 69071631
4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile
CID 43581422
2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzoic acid
CID 63068279
4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-(5-oxo-6-phenylhexoxy)benzamide
CID 58146047
2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzamide
CID 58196893
tert-butyl (2S)-2-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 58145941
6-[3-(2-fluoro-4-iodophenoxy)propyl]-2-oxa-6-azaspiro[3.3]heptane
CID 129051457

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzonitrile?
The IUPAC name of 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzonitrile (CID 58196949) is 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzonitrile.
What is the SMILES notation for 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzonitrile?
The canonical SMILES for 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzonitrile is N#Cc1c(Cc2ccc(I)cc2F)cc(F)cc1OCCCN1CCS(=O)(=O)CC1.
What is the InChIKey of 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzonitrile?
The InChIKey is XDRIVARWQAZNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2IN2O3S/c22-17-11-16(10-15-2-3-18(24)13-20(15)23)19(14-25)21(12-17)29-7-1-4-26-5-8-30(27,28)9-6-26/h2-3,11-13H,1,4-10H2.
What are the key properties of 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzonitrile?
2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzonitrile has a molecular weight of 546.38 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzonitrile is sourced from PubChem (CID 58196949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).