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

C21H26N6O5S — CID 142579924

IUPAC(2S,3R)-N-[(5S)-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide
SMILESCOC[C@H]1COc2ccccc2-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(OC)cn3)n21
InChIInChI=1S/C21H26N6O5S/c1-13(19-22-9-16(31-4)10-23-19)14(2)33(28,29)26-21-25-24-20-17-7-5-6-8-18(17)32-12-15(11-30-3)27(20)21/h5-10,13-15H,11-12H2,1-4H3,(H,25,26)/t13-,14-,15-/m0/s1
InChIKeyLTVHDVYNCQDHRA-KKUMJFAQSA-N
MW474.54 g/mol
LogP2.26
Rot. Bonds8

About (2S,3R)-N-[(5S)-5-(methoxymethyl)-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-(methoxymethyl)-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 142579924) has the molecular formula C21H26N6O5S and a molecular weight of 474.54 g/mol. Its IUPAC name is (2S,3R)-N-[(5S)-5-(methoxymethyl)-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-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide
PubChem CID142579924
Molecular FormulaC21H26N6O5S
Molecular Weight474.54 g/mol
Exact Mass474.17
IUPAC Name(2S,3R)-N-[(5S)-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide
SMILESCOC[C@H]1COc2ccccc2-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(OC)cn3)n21
InChIInChI=1S/C21H26N6O5S/c1-13(19-22-9-16(31-4)10-23-19)14(2)33(28,29)26-21-25-24-20-17-7-5-6-8-18(17)32-12-15(11-30-3)27(20)21/h5-10,13-15H,11-12H2,1-4H3,(H,25,26)/t13-,14-,15-/m0/s1
InChIKeyLTVHDVYNCQDHRA-KKUMJFAQSA-N
XLogP2.26
TPSA130.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S,3R)-N-[(5S)-5-(methoxymethyl)-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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(5S)-5-(methoxymethyl)-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-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide (CID 142579924) is (2S,3R)-N-[(5S)-5-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide is COC[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-(methoxymethyl)-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 LTVHDVYNCQDHRA-KKUMJFAQSA-N. The full InChI is InChI=1S/C21H26N6O5S/c1-13(19-22-9-16(31-4)10-23-19)14(2)33(28,29)26-21-25-24-20-17-7-5-6-8-18(17)32-12-15(11-30-3)27(20)21/h5-10,13-15H,11-12H2,1-4H3,(H,25,26)/t13-,14-,15-/m0/s1.
What are the key properties of (2S,3R)-N-[(5S)-5-(methoxymethyl)-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-(methoxymethyl)-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 474.54 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[(5S)-5-(methoxymethyl)-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 142579924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).