2-(2-aminoethylsulfonyl)-1-[(1S,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

C23H36N4O5S2 — CID 162699545

IUPAC2-(2-aminoethylsulfonyl)-1-[(1S,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCC1(C)C[C@@H]2CN(C(=O)CS(=O)(=O)CCN)C[C@H]1N(c1ccc(N3CCS(=O)(=O)CC3)cc1)C2
InChIInChI=1S/C23H36N4O5S2/c1-23(2)13-18-14-26(22(28)17-34(31,32)10-7-24)16-21(23)27(15-18)20-5-3-19(4-6-20)25-8-11-33(29,30)12-9-25/h3-6,18,21H,7-17,24H2,1-2H3/t18-,21-/m1/s1
InChIKeyNMFKDVBQZSGSQB-WIYYLYMNSA-N
MW512.70 g/mol
LogP0.36
Rot. Bonds6

About 2-(2-aminoethylsulfonyl)-1-[(1S,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

2-(2-aminoethylsulfonyl)-1-[(1S,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (PubChem CID 162699545) has the molecular formula C23H36N4O5S2 and a molecular weight of 512.70 g/mol. Its IUPAC name is 2-(2-aminoethylsulfonyl)-1-[(1S,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.

Molecular Properties

Compound Name2-(2-aminoethylsulfonyl)-1-[(1S,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
PubChem CID162699545
Molecular FormulaC23H36N4O5S2
Molecular Weight512.70 g/mol
Exact Mass512.21
IUPAC Name2-(2-aminoethylsulfonyl)-1-[(1S,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCC1(C)C[C@@H]2CN(C(=O)CS(=O)(=O)CCN)C[C@H]1N(c1ccc(N3CCS(=O)(=O)CC3)cc1)C2
InChIInChI=1S/C23H36N4O5S2/c1-23(2)13-18-14-26(22(28)17-34(31,32)10-7-24)16-21(23)27(15-18)20-5-3-19(4-6-20)25-8-11-33(29,30)12-9-25/h3-6,18,21H,7-17,24H2,1-2H3/t18-,21-/m1/s1
InChIKeyNMFKDVBQZSGSQB-WIYYLYMNSA-N
XLogP0.36
TPSA121.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.70
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylsulfonyl)-1-[(1S,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The IUPAC name of 2-(2-aminoethylsulfonyl)-1-[(1S,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (CID 162699545) is 2-(2-aminoethylsulfonyl)-1-[(1S,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.
What is the SMILES notation for 2-(2-aminoethylsulfonyl)-1-[(1S,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The canonical SMILES for 2-(2-aminoethylsulfonyl)-1-[(1S,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is CC1(C)C[C@@H]2CN(C(=O)CS(=O)(=O)CCN)C[C@H]1N(c1ccc(N3CCS(=O)(=O)CC3)cc1)C2.
What is the InChIKey of 2-(2-aminoethylsulfonyl)-1-[(1S,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The InChIKey is NMFKDVBQZSGSQB-WIYYLYMNSA-N. The full InChI is InChI=1S/C23H36N4O5S2/c1-23(2)13-18-14-26(22(28)17-34(31,32)10-7-24)16-21(23)27(15-18)20-5-3-19(4-6-20)25-8-11-33(29,30)12-9-25/h3-6,18,21H,7-17,24H2,1-2H3/t18-,21-/m1/s1.
What are the key properties of 2-(2-aminoethylsulfonyl)-1-[(1S,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
2-(2-aminoethylsulfonyl)-1-[(1S,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone has a molecular weight of 512.70 g/mol, XLogP of 0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylsulfonyl)-1-[(1S,5S)-6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is sourced from PubChem (CID 162699545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).