(1S,2S)-N-[(5R)-8-methoxy-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide

C24H32N6O6S — CID 142579925

IUPAC(1S,2S)-N-[(5R)-8-methoxy-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
SMILESCOC[C@@H]1COc2c(OC)cccc2-c2nnc(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c3ncc(C)cn3)n21
InChIInChI=1S/C24H32N6O6S/c1-14(2)36-20(22-25-10-15(3)11-26-22)16(4)37(31,32)29-24-28-27-23-18-8-7-9-19(34-6)21(18)35-13-17(12-33-5)30(23)24/h7-11,14,16-17,20H,12-13H2,1-6H3,(H,28,29)/t16-,17+,20+/m0/s1
InChIKeyXWBOQDBQNVEQQQ-SQGPQFPESA-N
MW532.62 g/mol
LogP2.93
Rot. Bonds10

About (1S,2S)-N-[(5R)-8-methoxy-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide

(1S,2S)-N-[(5R)-8-methoxy-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide (PubChem CID 142579925) has the molecular formula C24H32N6O6S and a molecular weight of 532.62 g/mol. Its IUPAC name is (1S,2S)-N-[(5R)-8-methoxy-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide.

Molecular Properties

Compound Name(1S,2S)-N-[(5R)-8-methoxy-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
PubChem CID142579925
Molecular FormulaC24H32N6O6S
Molecular Weight532.62 g/mol
Exact Mass532.21
IUPAC Name(1S,2S)-N-[(5R)-8-methoxy-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
SMILESCOC[C@@H]1COc2c(OC)cccc2-c2nnc(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c3ncc(C)cn3)n21
InChIInChI=1S/C24H32N6O6S/c1-14(2)36-20(22-25-10-15(3)11-26-22)16(4)37(31,32)29-24-28-27-23-18-8-7-9-19(34-6)21(18)35-13-17(12-33-5)30(23)24/h7-11,14,16-17,20H,12-13H2,1-6H3,(H,28,29)/t16-,17+,20+/m0/s1
InChIKeyXWBOQDBQNVEQQQ-SQGPQFPESA-N
XLogP2.93
TPSA139.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.62
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (1S,2S)-N-[(5R)-8-methoxy-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-N-[(5R)-8-methoxy-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?
The IUPAC name of (1S,2S)-N-[(5R)-8-methoxy-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide (CID 142579925) is (1S,2S)-N-[(5R)-8-methoxy-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide.
What is the SMILES notation for (1S,2S)-N-[(5R)-8-methoxy-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?
The canonical SMILES for (1S,2S)-N-[(5R)-8-methoxy-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide is COC[C@@H]1COc2c(OC)cccc2-c2nnc(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c3ncc(C)cn3)n21.
What is the InChIKey of (1S,2S)-N-[(5R)-8-methoxy-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?
The InChIKey is XWBOQDBQNVEQQQ-SQGPQFPESA-N. The full InChI is InChI=1S/C24H32N6O6S/c1-14(2)36-20(22-25-10-15(3)11-26-22)16(4)37(31,32)29-24-28-27-23-18-8-7-9-19(34-6)21(18)35-13-17(12-33-5)30(23)24/h7-11,14,16-17,20H,12-13H2,1-6H3,(H,28,29)/t16-,17+,20+/m0/s1.
What are the key properties of (1S,2S)-N-[(5R)-8-methoxy-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?
(1S,2S)-N-[(5R)-8-methoxy-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide has a molecular weight of 532.62 g/mol, XLogP of 2.93, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-N-[(5R)-8-methoxy-5-(methoxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide is sourced from PubChem (CID 142579925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).