2-chloro-4-[8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile

C21H16ClFN4O4S — CID 23599277

IUPAC2-chloro-4-[8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
SMILESCc1c(N2C(=O)C3C4CC(CN4S(=O)(=O)c4ccccc4F)N3C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C21H16ClFN4O4S/c1-11-15(7-6-12(9-24)18(11)22)27-20(28)19-16-8-13(26(19)21(27)29)10-25(16)32(30,31)17-5-3-2-4-14(17)23/h2-7,13,16,19H,8,10H2,1H3
InChIKeyICIKVHOJYHVFGQ-UHFFFAOYSA-N
MW474.90 g/mol
LogP2.64
Rot. Bonds3

About 2-chloro-4-[8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile

2-chloro-4-[8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile (PubChem CID 23599277) has the molecular formula C21H16ClFN4O4S and a molecular weight of 474.90 g/mol. Its IUPAC name is 2-chloro-4-[8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
PubChem CID23599277
Molecular FormulaC21H16ClFN4O4S
Molecular Weight474.90 g/mol
Exact Mass474.06
IUPAC Name2-chloro-4-[8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
SMILESCc1c(N2C(=O)C3C4CC(CN4S(=O)(=O)c4ccccc4F)N3C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C21H16ClFN4O4S/c1-11-15(7-6-12(9-24)18(11)22)27-20(28)19-16-8-13(26(19)21(27)29)10-25(16)32(30,31)17-5-3-2-4-14(17)23/h2-7,13,16,19H,8,10H2,1H3
InChIKeyICIKVHOJYHVFGQ-UHFFFAOYSA-N
XLogP2.64
TPSA101.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile (CID 23599277) is 2-chloro-4-[8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile is Cc1c(N2C(=O)C3C4CC(CN4S(=O)(=O)c4ccccc4F)N3C2=O)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-[8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile?
The InChIKey is ICIKVHOJYHVFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O4S/c1-11-15(7-6-12(9-24)18(11)22)27-20(28)19-16-8-13(26(19)21(27)29)10-25(16)32(30,31)17-5-3-2-4-14(17)23/h2-7,13,16,19H,8,10H2,1H3.
What are the key properties of 2-chloro-4-[8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile?
2-chloro-4-[8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile has a molecular weight of 474.90 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[8-(2-fluorophenyl)sulfonyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile is sourced from PubChem (CID 23599277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).