[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]indol-1-yl]-(4-methylphenyl)methanone

C22H24N2O3S — CID 1477637

IUPAC[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]indol-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)n2cc(CCN3CCS(=O)(=O)CC3)c3ccccc32)cc1
InChIInChI=1S/C22H24N2O3S/c1-17-6-8-18(9-7-17)22(25)24-16-19(20-4-2-3-5-21(20)24)10-11-23-12-14-28(26,27)15-13-23/h2-9,16H,10-15H2,1H3
InChIKeyWJJYZBSKALGIHP-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.91
Rot. Bonds4

About [3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]indol-1-yl]-(4-methylphenyl)methanone

[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]indol-1-yl]-(4-methylphenyl)methanone (PubChem CID 1477637) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is [3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]indol-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]indol-1-yl]-(4-methylphenyl)methanone
PubChem CID1477637
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]indol-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)n2cc(CCN3CCS(=O)(=O)CC3)c3ccccc32)cc1
InChIInChI=1S/C22H24N2O3S/c1-17-6-8-18(9-7-17)22(25)24-16-19(20-4-2-3-5-21(20)24)10-11-23-12-14-28(26,27)15-13-23/h2-9,16H,10-15H2,1H3
InChIKeyWJJYZBSKALGIHP-UHFFFAOYSA-N
XLogP2.91
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]indol-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]indol-1-yl]-(4-methylphenyl)methanone (CID 1477637) is [3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]indol-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]indol-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]indol-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)n2cc(CCN3CCS(=O)(=O)CC3)c3ccccc32)cc1.
What is the InChIKey of [3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]indol-1-yl]-(4-methylphenyl)methanone?
The InChIKey is WJJYZBSKALGIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-17-6-8-18(9-7-17)22(25)24-16-19(20-4-2-3-5-21(20)24)10-11-23-12-14-28(26,27)15-13-23/h2-9,16H,10-15H2,1H3.
What are the key properties of [3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]indol-1-yl]-(4-methylphenyl)methanone?
[3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]indol-1-yl]-(4-methylphenyl)methanone has a molecular weight of 396.51 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]indol-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 1477637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).