(2S,3R)-N-[(7R)-13-methoxy-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide

C21H27N7O6S — CID 142579885

IUPAC(2S,3R)-N-[(7R)-13-methoxy-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide
SMILESCOC[C@@H]1COc2ccc(OC)nc2-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(OC)cn3)n21
InChIInChI=1S/C21H27N7O6S/c1-12(19-22-8-15(32-4)9-23-19)13(2)35(29,30)27-21-26-25-20-18-16(6-7-17(24-18)33-5)34-11-14(10-31-3)28(20)21/h6-9,12-14H,10-11H2,1-5H3,(H,26,27)/t12-,13-,14+/m0/s1
InChIKeyZKNKWQGAQVUPJR-MELADBBJSA-N
MW505.56 g/mol
LogP1.66
Rot. Bonds9

About (2S,3R)-N-[(7R)-13-methoxy-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide

(2S,3R)-N-[(7R)-13-methoxy-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide (PubChem CID 142579885) has the molecular formula C21H27N7O6S and a molecular weight of 505.56 g/mol. Its IUPAC name is (2S,3R)-N-[(7R)-13-methoxy-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide.

Molecular Properties

Compound Name(2S,3R)-N-[(7R)-13-methoxy-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide
PubChem CID142579885
Molecular FormulaC21H27N7O6S
Molecular Weight505.56 g/mol
Exact Mass505.17
IUPAC Name(2S,3R)-N-[(7R)-13-methoxy-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide
SMILESCOC[C@@H]1COc2ccc(OC)nc2-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(OC)cn3)n21
InChIInChI=1S/C21H27N7O6S/c1-12(19-22-8-15(32-4)9-23-19)13(2)35(29,30)27-21-26-25-20-18-16(6-7-17(24-18)33-5)34-11-14(10-31-3)28(20)21/h6-9,12-14H,10-11H2,1-5H3,(H,26,27)/t12-,13-,14+/m0/s1
InChIKeyZKNKWQGAQVUPJR-MELADBBJSA-N
XLogP1.66
TPSA152.47 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.56
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (2S,3R)-N-[(7R)-13-methoxy-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-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-[(7R)-13-methoxy-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide?
The IUPAC name of (2S,3R)-N-[(7R)-13-methoxy-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide (CID 142579885) is (2S,3R)-N-[(7R)-13-methoxy-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide.
What is the SMILES notation for (2S,3R)-N-[(7R)-13-methoxy-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide?
The canonical SMILES for (2S,3R)-N-[(7R)-13-methoxy-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide is COC[C@@H]1COc2ccc(OC)nc2-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(OC)cn3)n21.
What is the InChIKey of (2S,3R)-N-[(7R)-13-methoxy-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide?
The InChIKey is ZKNKWQGAQVUPJR-MELADBBJSA-N. The full InChI is InChI=1S/C21H27N7O6S/c1-12(19-22-8-15(32-4)9-23-19)13(2)35(29,30)27-21-26-25-20-18-16(6-7-17(24-18)33-5)34-11-14(10-31-3)28(20)21/h6-9,12-14H,10-11H2,1-5H3,(H,26,27)/t12-,13-,14+/m0/s1.
What are the key properties of (2S,3R)-N-[(7R)-13-methoxy-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide?
(2S,3R)-N-[(7R)-13-methoxy-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide has a molecular weight of 505.56 g/mol, XLogP of 1.66, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[(7R)-13-methoxy-7-(methoxymethyl)-9-oxa-3,4,6,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-3-(5-methoxypyrimidin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 142579885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).