(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7R)-11-methoxy-7-pyridin-4-yl-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide

C25H27ClN8O5S — CID 155143879

About (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7R)-11-methoxy-7-pyridin-4-yl-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide

(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7R)-11-methoxy-7-pyridin-4-yl-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide (PubChem CID 155143879) has the molecular formula C25H27ClN8O5S and a molecular weight of 587.06 g/mol. Its IUPAC name is (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7R)-11-methoxy-7-pyridin-4-yl-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7R)-11-methoxy-7-pyridin-4-yl-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide
• PubChem CID: 155143879
• Molecular Formula: C25H27ClN8O5S
• Molecular Weight: 587.06 g/mol
• Exact Mass: 586.15
• IUPAC Name: (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7R)-11-methoxy-7-pyridin-4-yl-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide
• SMILES: COc1nccc2c1OC[C@@H](c1ccncc1)n1c(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c3ncc(Cl)cn3)nnc1-2
• InChI: InChI=1S/C25H27ClN8O5S/c1-14(2)39-20(22-29-11-17(26)12-30-22)15(3)40(35,36)33-25-32-31-23-18-7-10-28-24(37-4)21(18)38-13-19(34(23)25)16-5-8-27-9-6-16/h5-12,14-15,19-20H,13H2,1-4H3,(H,32,33)/t15-,19-,20+/m0/s1
• InChIKey: LABOOBWVGLFBFQ-RYGJVYDSSA-N
• XLogP: 3.47
• TPSA: 156.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.06
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7R)-11-methoxy-7-pyridin-4-yl-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide?

The IUPAC name of (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7R)-11-methoxy-7-pyridin-4-yl-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide (CID 155143879) is (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7R)-11-methoxy-7-pyridin-4-yl-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide.

What is the SMILES notation for (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7R)-11-methoxy-7-pyridin-4-yl-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide?

The canonical SMILES for (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7R)-11-methoxy-7-pyridin-4-yl-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide is COc1nccc2c1OC[C@@H](c1ccncc1)n1c(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c3ncc(Cl)cn3)nnc1-2.

What is the InChIKey of (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7R)-11-methoxy-7-pyridin-4-yl-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide?

The InChIKey is LABOOBWVGLFBFQ-RYGJVYDSSA-N. The full InChI is InChI=1S/C25H27ClN8O5S/c1-14(2)39-20(22-29-11-17(26)12-30-22)15(3)40(35,36)33-25-32-31-23-18-7-10-28-24(37-4)21(18)38-13-19(34(23)25)16-5-8-27-9-6-16/h5-12,14-15,19-20H,13H2,1-4H3,(H,32,33)/t15-,19-,20+/m0/s1.

What are the key properties of (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7R)-11-methoxy-7-pyridin-4-yl-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide?

(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7R)-11-methoxy-7-pyridin-4-yl-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide has a molecular weight of 587.06 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[(7R)-11-methoxy-7-pyridin-4-yl-9-oxa-3,4,6,12-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-5-yl]-1-propan-2-yloxypropane-2-sulfonamide is sourced from PubChem (CID 155143879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).