2-(2-aminoethylsulfonyl)-1-[(3S,6S)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-methyl-5,8-diazatricyclo[4.3.0.03,9]nonan-8-yl]ethanone

C22H32N4O5S2 — CID 146613430

IUPAC2-(2-aminoethylsulfonyl)-1-[(3S,6S)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-methyl-5,8-diazatricyclo[4.3.0.03,9]nonan-8-yl]ethanone
SMILESCC12C[C@H]3CN(c4ccc(N5CCS(=O)(=O)CC5)cc4)[C@@H]1CN(C(=O)CS(=O)(=O)CCN)C32
InChIInChI=1S/C22H32N4O5S2/c1-22-12-16-13-25(18-4-2-17(3-5-18)24-7-10-32(28,29)11-8-24)19(22)14-26(21(16)22)20(27)15-33(30,31)9-6-23/h2-5,16,19,21H,6-15,23H2,1H3/t16-,19+,21?,22?/m0/s1
InChIKeyDLYOHNIBHRSJIY-VYRUVADXSA-N
MW496.66 g/mol
LogP-0.28
Rot. Bonds6

About 2-(2-aminoethylsulfonyl)-1-[(3S,6S)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-methyl-5,8-diazatricyclo[4.3.0.03,9]nonan-8-yl]ethanone

2-(2-aminoethylsulfonyl)-1-[(3S,6S)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-methyl-5,8-diazatricyclo[4.3.0.03,9]nonan-8-yl]ethanone (PubChem CID 146613430) has the molecular formula C22H32N4O5S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 2-(2-aminoethylsulfonyl)-1-[(3S,6S)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-methyl-5,8-diazatricyclo[4.3.0.03,9]nonan-8-yl]ethanone.

Molecular Properties

Compound Name2-(2-aminoethylsulfonyl)-1-[(3S,6S)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-methyl-5,8-diazatricyclo[4.3.0.03,9]nonan-8-yl]ethanone
PubChem CID146613430
Molecular FormulaC22H32N4O5S2
Molecular Weight496.66 g/mol
Exact Mass496.18
IUPAC Name2-(2-aminoethylsulfonyl)-1-[(3S,6S)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-methyl-5,8-diazatricyclo[4.3.0.03,9]nonan-8-yl]ethanone
SMILESCC12C[C@H]3CN(c4ccc(N5CCS(=O)(=O)CC5)cc4)[C@@H]1CN(C(=O)CS(=O)(=O)CCN)C32
InChIInChI=1S/C22H32N4O5S2/c1-22-12-16-13-25(18-4-2-17(3-5-18)24-7-10-32(28,29)11-8-24)19(22)14-26(21(16)22)20(27)15-33(30,31)9-6-23/h2-5,16,19,21H,6-15,23H2,1H3/t16-,19+,21?,22?/m0/s1
InChIKeyDLYOHNIBHRSJIY-VYRUVADXSA-N
XLogP-0.28
TPSA121.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 5-0.28
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-[(3S,6S)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-methyl-5,8-diazatricyclo[4.3.0.03,9]nonan-8-yl]ethanone?
The IUPAC name of 2-(2-aminoethylsulfonyl)-1-[(3S,6S)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-methyl-5,8-diazatricyclo[4.3.0.03,9]nonan-8-yl]ethanone (CID 146613430) is 2-(2-aminoethylsulfonyl)-1-[(3S,6S)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-methyl-5,8-diazatricyclo[4.3.0.03,9]nonan-8-yl]ethanone.
What is the SMILES notation for 2-(2-aminoethylsulfonyl)-1-[(3S,6S)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-methyl-5,8-diazatricyclo[4.3.0.03,9]nonan-8-yl]ethanone?
The canonical SMILES for 2-(2-aminoethylsulfonyl)-1-[(3S,6S)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-methyl-5,8-diazatricyclo[4.3.0.03,9]nonan-8-yl]ethanone is CC12C[C@H]3CN(c4ccc(N5CCS(=O)(=O)CC5)cc4)[C@@H]1CN(C(=O)CS(=O)(=O)CCN)C32.
What is the InChIKey of 2-(2-aminoethylsulfonyl)-1-[(3S,6S)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-methyl-5,8-diazatricyclo[4.3.0.03,9]nonan-8-yl]ethanone?
The InChIKey is DLYOHNIBHRSJIY-VYRUVADXSA-N. The full InChI is InChI=1S/C22H32N4O5S2/c1-22-12-16-13-25(18-4-2-17(3-5-18)24-7-10-32(28,29)11-8-24)19(22)14-26(21(16)22)20(27)15-33(30,31)9-6-23/h2-5,16,19,21H,6-15,23H2,1H3/t16-,19+,21?,22?/m0/s1.
What are the key properties of 2-(2-aminoethylsulfonyl)-1-[(3S,6S)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-methyl-5,8-diazatricyclo[4.3.0.03,9]nonan-8-yl]ethanone?
2-(2-aminoethylsulfonyl)-1-[(3S,6S)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-methyl-5,8-diazatricyclo[4.3.0.03,9]nonan-8-yl]ethanone has a molecular weight of 496.66 g/mol, XLogP of -0.28, 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-[(3S,6S)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-methyl-5,8-diazatricyclo[4.3.0.03,9]nonan-8-yl]ethanone is sourced from PubChem (CID 146613430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).