(2S,3R)-N-[(5S)-5-(methoxymethoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide

C22H28N6O6S — CID 155143878

IUPAC(2S,3R)-N-[(5S)-5-(methoxymethoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide
SMILESCOCOC[C@@H]1COc2ccccc2-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(OC)cn3)n21
InChIInChI=1S/C22H28N6O6S/c1-14(20-23-9-17(32-4)10-24-20)15(2)35(29,30)27-22-26-25-21-18-7-5-6-8-19(18)34-12-16(28(21)22)11-33-13-31-3/h5-10,14-16H,11-13H2,1-4H3,(H,26,27)/t14-,15-,16+/m0/s1
InChIKeyKJSQPWGSTFVHHT-HRCADAONSA-N
MW504.57 g/mol
LogP2.23
Rot. Bonds10

About (2S,3R)-N-[(5S)-5-(methoxymethoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide

(2S,3R)-N-[(5S)-5-(methoxymethoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide (PubChem CID 155143878) has the molecular formula C22H28N6O6S and a molecular weight of 504.57 g/mol. Its IUPAC name is (2S,3R)-N-[(5S)-5-(methoxymethoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide.

Molecular Properties

Compound Name(2S,3R)-N-[(5S)-5-(methoxymethoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide
PubChem CID155143878
Molecular FormulaC22H28N6O6S
Molecular Weight504.57 g/mol
Exact Mass504.18
IUPAC Name(2S,3R)-N-[(5S)-5-(methoxymethoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide
SMILESCOCOC[C@@H]1COc2ccccc2-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(OC)cn3)n21
InChIInChI=1S/C22H28N6O6S/c1-14(20-23-9-17(32-4)10-24-20)15(2)35(29,30)27-22-26-25-21-18-7-5-6-8-19(18)34-12-16(28(21)22)11-33-13-31-3/h5-10,14-16H,11-13H2,1-4H3,(H,26,27)/t14-,15-,16+/m0/s1
InChIKeyKJSQPWGSTFVHHT-HRCADAONSA-N
XLogP2.23
TPSA139.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.57
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,3R)-N-[(5S)-5-(methoxymethoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide 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,3R)-N-[(5S)-5-(methoxymethoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide?
The IUPAC name of (2S,3R)-N-[(5S)-5-(methoxymethoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide (CID 155143878) is (2S,3R)-N-[(5S)-5-(methoxymethoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide.
What is the SMILES notation for (2S,3R)-N-[(5S)-5-(methoxymethoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide?
The canonical SMILES for (2S,3R)-N-[(5S)-5-(methoxymethoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide is COCOC[C@@H]1COc2ccccc2-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(OC)cn3)n21.
What is the InChIKey of (2S,3R)-N-[(5S)-5-(methoxymethoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide?
The InChIKey is KJSQPWGSTFVHHT-HRCADAONSA-N. The full InChI is InChI=1S/C22H28N6O6S/c1-14(20-23-9-17(32-4)10-24-20)15(2)35(29,30)27-22-26-25-21-18-7-5-6-8-19(18)34-12-16(28(21)22)11-33-13-31-3/h5-10,14-16H,11-13H2,1-4H3,(H,26,27)/t14-,15-,16+/m0/s1.
What are the key properties of (2S,3R)-N-[(5S)-5-(methoxymethoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide?
(2S,3R)-N-[(5S)-5-(methoxymethoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide has a molecular weight of 504.57 g/mol, XLogP of 2.23, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[(5S)-5-(methoxymethoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 155143878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).