(2S,5S)-4-benzoyl-2-[[[2-methoxyethyl(methyl)sulfamoyl]amino]methyl]-1,4-diazabicyclo[3.2.1]octane

C18H28N4O4S — CID 98886323

IUPAC(2S,5S)-4-benzoyl-2-[[[2-methoxyethyl(methyl)sulfamoyl]amino]methyl]-1,4-diazabicyclo[3.2.1]octane
SMILESCOCCN(C)S(=O)(=O)NC[C@@H]1CN(C(=O)c2ccccc2)[C@H]2CCN1C2
InChIInChI=1S/C18H28N4O4S/c1-20(10-11-26-2)27(24,25)19-12-17-14-22(16-8-9-21(17)13-16)18(23)15-6-4-3-5-7-15/h3-7,16-17,19H,8-14H2,1-2H3/t16-,17+/m0/s1
InChIKeyIKELMTJPPHKQQW-DLBZAZTESA-N
MW396.51 g/mol
LogP-0.00
Rot. Bonds8

About (2S,5S)-4-benzoyl-2-[[[2-methoxyethyl(methyl)sulfamoyl]amino]methyl]-1,4-diazabicyclo[3.2.1]octane

(2S,5S)-4-benzoyl-2-[[[2-methoxyethyl(methyl)sulfamoyl]amino]methyl]-1,4-diazabicyclo[3.2.1]octane (PubChem CID 98886323) has the molecular formula C18H28N4O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is (2S,5S)-4-benzoyl-2-[[[2-methoxyethyl(methyl)sulfamoyl]amino]methyl]-1,4-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(2S,5S)-4-benzoyl-2-[[[2-methoxyethyl(methyl)sulfamoyl]amino]methyl]-1,4-diazabicyclo[3.2.1]octane
PubChem CID98886323
Molecular FormulaC18H28N4O4S
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC Name(2S,5S)-4-benzoyl-2-[[[2-methoxyethyl(methyl)sulfamoyl]amino]methyl]-1,4-diazabicyclo[3.2.1]octane
SMILESCOCCN(C)S(=O)(=O)NC[C@@H]1CN(C(=O)c2ccccc2)[C@H]2CCN1C2
InChIInChI=1S/C18H28N4O4S/c1-20(10-11-26-2)27(24,25)19-12-17-14-22(16-8-9-21(17)13-16)18(23)15-6-4-3-5-7-15/h3-7,16-17,19H,8-14H2,1-2H3/t16-,17+/m0/s1
InChIKeyIKELMTJPPHKQQW-DLBZAZTESA-N
XLogP-0.00
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,5S)-4-benzoyl-2-[[[2-methoxyethyl(methyl)sulfamoyl]amino]methyl]-1,4-diazabicyclo[3.2.1]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-4-benzoyl-2-[[[2-methoxyethyl(methyl)sulfamoyl]amino]methyl]-1,4-diazabicyclo[3.2.1]octane?
The IUPAC name of (2S,5S)-4-benzoyl-2-[[[2-methoxyethyl(methyl)sulfamoyl]amino]methyl]-1,4-diazabicyclo[3.2.1]octane (CID 98886323) is (2S,5S)-4-benzoyl-2-[[[2-methoxyethyl(methyl)sulfamoyl]amino]methyl]-1,4-diazabicyclo[3.2.1]octane.
What is the SMILES notation for (2S,5S)-4-benzoyl-2-[[[2-methoxyethyl(methyl)sulfamoyl]amino]methyl]-1,4-diazabicyclo[3.2.1]octane?
The canonical SMILES for (2S,5S)-4-benzoyl-2-[[[2-methoxyethyl(methyl)sulfamoyl]amino]methyl]-1,4-diazabicyclo[3.2.1]octane is COCCN(C)S(=O)(=O)NC[C@@H]1CN(C(=O)c2ccccc2)[C@H]2CCN1C2.
What is the InChIKey of (2S,5S)-4-benzoyl-2-[[[2-methoxyethyl(methyl)sulfamoyl]amino]methyl]-1,4-diazabicyclo[3.2.1]octane?
The InChIKey is IKELMTJPPHKQQW-DLBZAZTESA-N. The full InChI is InChI=1S/C18H28N4O4S/c1-20(10-11-26-2)27(24,25)19-12-17-14-22(16-8-9-21(17)13-16)18(23)15-6-4-3-5-7-15/h3-7,16-17,19H,8-14H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (2S,5S)-4-benzoyl-2-[[[2-methoxyethyl(methyl)sulfamoyl]amino]methyl]-1,4-diazabicyclo[3.2.1]octane?
(2S,5S)-4-benzoyl-2-[[[2-methoxyethyl(methyl)sulfamoyl]amino]methyl]-1,4-diazabicyclo[3.2.1]octane has a molecular weight of 396.51 g/mol, XLogP of -0.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-4-benzoyl-2-[[[2-methoxyethyl(methyl)sulfamoyl]amino]methyl]-1,4-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 98886323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).